diff --git a/.github/dependabot.yml b/.github/dependabot.yml new file mode 100644 index 00000000..f4149950 --- /dev/null +++ b/.github/dependabot.yml @@ -0,0 +1,24 @@ +version: 2 +updates: +- package-ecosystem: pip + directory: "/" + schedule: + interval: monthly + target-branch: master + labels: + - dependency_updates + groups: + python-dependencies: + applies-to: version-updates + dependency-type: production +- package-ecosystem: github-actions + directory: "/" + schedule: + interval: monthly + target-branch: master + labels: + - CI + groups: + github-actions: + applies-to: version-updates + dependency-type: production diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml new file mode 100644 index 00000000..fb387fdc --- /dev/null +++ b/.github/workflows/ci.yml @@ -0,0 +1,30 @@ +name: Building GitHub pages (CI) + +on: [pull_request] + +jobs: + build: + + runs-on: ubuntu-latest + + # Cancel running workflows when additional changes are pushed + # https://docs.github.com/en/actions/using-workflows/workflow-syntax-for-github-actions#example-using-a-fallback-value + concurrency: + group: ${{ github.head_ref || github.run_id }} + cancel-in-progress: true + + steps: + - uses: actions/checkout@v4 + + - name: Set up Python + uses: actions/setup-python@v5 + with: + python-version: 3.11 + + - name: Install OPTIMADE + run: | + python -m pip install --upgrade pip + pip install -r make_ghpages/requirements.txt + + - name: Make pages + run: cd make_ghpages && python make_pages.py diff --git a/.github/workflows/github-pages.yml b/.github/workflows/github-pages.yml new file mode 100644 index 00000000..3af2e125 --- /dev/null +++ b/.github/workflows/github-pages.yml @@ -0,0 +1,47 @@ +name: Building and deploying GitHub pages + +on: + # schedule runs _only_ for the default branch (for a repository) and the base branch (for a PR). + # See https://docs.github.com/en/actions/reference/workflow-syntax-for-github-actions#onschedule for more info. + schedule: + # See https://help.github.com/en/actions/automating-your-workflow-with-github-actions/events-that-trigger-workflows#scheduled-events-schedule + # run every day at 05:20 UTC + - cron: "20 5 * * *" + + # also update pages on pushes to master + push: + branches: + - master + +jobs: + daily_build: + runs-on: ubuntu-latest + env: + COMMIT_AUTHOR: Daily Deploy Action + COMMIT_AUTHOR_EMAIL: action@github.com + steps: + - uses: actions/checkout@v4 + + - name: Set up Python 3.11 + uses: actions/setup-python@v5 + with: + python-version: '3.11' + + - name: Install OPTIMADE + run: | + python -m pip install --upgrade pip + pip install -r make_ghpages/requirements.txt + + - name: Make pages + run: cd make_ghpages && python make_pages.py + timeout-minutes: 120 + + - name: Commit to gh-pages + run: ./make_ghpages/commit.sh + + - name: Push changes + uses: ad-m/github-push-action@v0.8.0 + with: + branch: gh-pages + force: true + github_token: ${{ secrets.GITHUB_TOKEN }} diff --git a/.gitignore b/.gitignore new file mode 100644 index 00000000..0de2e5e3 --- /dev/null +++ b/.gitignore @@ -0,0 +1,122 @@ +### Python template +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +*~ +.DS_Store + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +.static_storage/ +.media/ +local_settings.py + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# VSCode project settings +.vscode + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ + +# pytest +.pytest_cache/ + +.DS_Store +.idea/ + +Untitled.ipynb +local_openapi.json +local_index_openapi.json +server.cfg diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..9ebb3785 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,19 @@ +repos: +- repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.6.0 + hooks: + - id: trailing-whitespace + exclude: README.md + - id: check-yaml + - id: check-json + +- repo: https://github.com/ambv/black + rev: 24.4.2 + hooks: + - id: black + name: Blacken + +- repo: https://github.com/pycqa/flake8 + rev: '7.0.0' + hooks: + - id: flake8 diff --git a/index.html b/index.html new file mode 100644 index 00000000..f855435c --- /dev/null +++ b/index.html @@ -0,0 +1,733 @@ + + + + + + + + + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+
+
+ + Known providersNumber of known providers + 25 providers + + + + Available providersProviders that have registered a base URL with the OPTIMADE federation + 19 providers + + + + Available sub-databasesNumber of sub-databases aggregated over all providers + 29 sub-databases + + + Number of structuresNumber of structures served by all databases with aggregation enabled + 27,797,201 structures available + +
+ +
+ +

+ Provider list (alphabetically ordered by provider ID) +

+ +
+ + +
+

aflow: AFLOW

+ + +

Automatic FLOW (AFLOW) database for computational materials science

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + + + +
+

alexandria: Alexandria

+ + +

A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum.

+ + +
+ + Available sub-databases + 2 + +
+ + + + +
+ + + + + +
+

cmr: Computational materials repository (CMR)

+ + +

CMR is a collection of materials repositories from different projects such as C2DB, QPOD and many more

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

cod: Crystallography Open Database

+ + +

Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + + + +
+

jarvis: Joint Automated Repository for Various Integrated Simulations (JARVIS)

+ + +

JARVIS is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

matcloud: MatCloud

+ + +

A high-throughput computing platform integrating data, simulation and supercomputing.

+ + +
+ +
+ + + + +
+ + + +
+

matterverse: Matterverse

+ + +

Database of machine learning property predictions for over 31 million hypothetical materials and materials in the Materials Project.

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

mcloud: Materials Cloud

+ + +

A platform for Open Science built for seamless sharing of resources in computational materials science

+ + +
+ + Available sub-databases + 10 + +
+ + + + +
+ + + +
+

mcloudarchive: Materials Cloud Archive

+ + +

Databases contributed by the community to the Materials Cloud Archive

+ + +
+ + Available sub-databases + 3 + +
+ + + + +
+ + + +
+

mp: The Materials Project

+ + +

An open database of computed materials properties to accelerate materials discovery and design

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

mpdd: Material-Property-Descriptor Database

+ + +

Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

mpds: Materials Platform for Data Science

+ + +

A highly curated Pauling File dataset based on ~0.5M publications and backing up Springer Materials, ICDD PDF, ASM APD, MedeA, Pearson Crystal Data, AtomWork Advanced, etc.

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

mpod: Material Properties Open Database (MPOD)

+ + +

The Material Properties Open Database (MPOD) is a web-based, open access repository of quantitative information about the physical properties of crystalline materials. MPOD is oriented to design engineers, scientists, science teachers and students. Properties are generally treated as tensor magnitudes. In MPOD the compact matrix notation is applied. To bring an intuitive view of tensor properties, so-called longitudinal properties surfaces are displayed. 3D printing of properties surfaces is implemented via creation of stl files. A dictionary of properties definitions is included. Eventually, comments are added. Syntax and notation in MPOD files is oriented towards matching IUCr standards and so tries to comply with CIF format.

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

nmd: novel materials discovery (NOMAD)

+ + +

A FAIR data sharing platform for materials science data

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

odbx: open database of xtals

+ + +

A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io

+ + +
+ +
+ + + + +
+ + + +
+

omdb: Open Materials Database

+ + +

The Open Materials Database (omdb) is a database of materials properties maintained by the developers of the High-Throughput Toolkit (httk). It enables easy access to useful materials data, in particular via programmatic interaction using this toolkit.

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + + + + + +
+

oqmd: The Open Quantum Materials Database (OQMD)

+ + +

The OQMD is a database of DFT calculated thermodynamic and structural properties of materials

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + + + +
+

tcod: Theoretical Crystallography Open Database

+ + +

Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + + +
+

twodmatpedia: 2DMatpedia

+ + +

2DMatpedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches

+ + +
+ + Available sub-databases + 1 + +
+ + + + +
+ + +
+ +
+ + + + +
+

aiida: + AiiDA +

+ + +

Automated Interactive Infrastructure and Database for Computational Science (AiiDA)

+ + + +
+ + + + + +
+

ccpnc: + CCP-NC Database +

+ + +

The Collaborative Computational Project for NMR Crystallography (CCP-NC) Database hosts calculated NMR parameters submitted by users in the magres format.

+ + + +
+ + + + + + + +
+

httk: + The High-Throughput Toolkit +

+ + +

Prefix for implementation-specific identifiers used in the httk implementation at http://httk.org/

+ + + +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + +
+

optimade: + OPTIMADE implementations and libraries +

+ + +

Prefix for implementation-specific identifiers used in API implementations and libraries provided at https://github.com/Materials-Consortia

+ + + +
+ + + +
+

optimake: + optimake +

+ + +

A tool for turning static data into OPTIMADE APIs

+ + + +
+ + + + + +
+

pcod: + Predicted Crystallography Open Database +

+ + + + +
+ + + + + + + +
+ +
+ +
+ + + + + \ No newline at end of file diff --git a/providers/aflow.html b/providers/aflow.html new file mode 100644 index 00000000..4ec4c6c1 --- /dev/null +++ b/providers/aflow.html @@ -0,0 +1,2589 @@ + + + + + + + + AFLOW: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "AFLOW" (id: aflow) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Automatic FLOW (AFLOW) database for computational materials science +

+ + +

+ Project homepage: https://aflow.org +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/aflow + +

+

+ Number of structures: 3,530,330 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    AFLOW + (aflow, default sub-database) +

    + + +

    https://aflow.org/API/optimade

    + +
    The AFLOW OPTIMADE endpoint
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _aflow_author + + Description: The name(s) of the author(s). (LATEX format)
        + Type: string
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _aflow_ael_applied_pressure + + Unit: GPa
        + + Description: Returns the applied pressure for the AEL calculations.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_average_external_pressure + + Unit: GPa
        + + Description: Returns the average external pressure for the AEL calculations.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_bulk_modulus_reuss + + Unit: GPa
        + + Description: Returns the bulk modulus calculated, using the Reuss method, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_bulk_modulus_voigt + + Unit: GPa
        + + Description: Returns the bulk modulus calculated, using the Voigt method, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_bulk_modulus_vrh + + Unit: GPa
        + + Description: Returns the bulk modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_compliance_tensor + + Unit: GPa-1
        + + Description: Returns the compliance tensor calculated by AEL.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_ael_debye_temperature + + Unit: K
        + + Description: Returns the Debye temperature calculated by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_elastic_anisotropy + + Description: Returns the elastic anisotropy calculated by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_poisson_ratio + + Description: Returns the isotropic Poisson ratio calculated by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_pughs_modulus_ratio + + Description: Returns the Pugh's modulus ratio calculated by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_shear_modulus_reuss + + Unit: GPa
        + + Description: Returns the shear modulus calculated, using the Reuss method, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_shear_modulus_voigt + + Unit: GPa
        + + Description: Returns the shear modulus calculated, using the Voigt method, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_shear_modulus_vrh + + Unit: GPa
        + + Description: Returns the shear modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_of_sound_average + + Unit: m/s
        + + Description: Returns the average speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_of_sound_longitudinal + + Unit: m/s
        + + Description: Returns the longitudinal speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_of_sound_transverse + + Unit: m/s
        + + Description: Returns the transverse speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_sound_average + + Unit: m/s
        + + Description: Returns the average speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_sound_longitudinal + + Unit: m/s
        + + Description: Returns the longitudinal speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_speed_sound_transverse + + Unit: m/s
        + + Description: Returns the transverse speed of sound calculated by AEL
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ael_stiffness_tensor + + Unit: GPa
        + + Description: Returns the stiffness tensor calculated by AEL
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_ael_youngs_modulus_vrh + + Unit: GPa
        + + Description: Returns the Young modulus calculated, using the Voigt-Reuss-Hill average, by AEL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_label_orig + + Description: Returns the AFLOW prototype label for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_label_relax + + Description: Returns the AFLOW prototype label for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_parameters_orig + + Description: Returns the AFLOW prototype parameter labels and values for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_parameters_relax + + Description: Returns the AFLOW prototype parameter labels and values for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_params_list_orig + + Description: Returns the AFLOW prototype parameter labels for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_params_list_relax + + Description: Returns the AFLOW prototype parameter labels for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_params_values_orig + + Description: Returns the AFLOW prototype parameter values for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_aflow_prototype_params_values_relax + + Description: Returns the AFLOW prototype parameter values for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_aflow_version + + Description: Returns the version number of AFLOW used to perform the calculation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflowlib_date + + Description: Returns the date when the AFLOW post-processor generated the entry in the library.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aflowlib_entries + + Description: Returns the AFLOWLIB entries that matched the search criterion.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_aflowlib_entries_number + + Description: Returns the number AFLOWLIB entries that matched the search criterion.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_aflowlib_version + + Description: Returns the version of the AFLOW post-processor which generated the entry in the library.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_agl_acoustic_debye + + Unit: K
        + + Description: Returns the acoustic Debye temperature calculated by AGL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_bulk_modulus_isothermal_300k + + Unit: GPa
        + + Description: Returns the isothermal bulk modulus calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_bulk_modulus_static_300k + + Unit: GPa
        + + Description: Returns the static bulk modulus calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_debye + + Unit: K
        + + Description: Returns the Debye temperature calculated by AGL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_gruneisen + + Description: Returns the Grüneisen parameter calculated by AGL.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_heat_capacity_cp_300k + + Unit: kB/cell
        + + Description: Returns the heat capacity per cell, at constant pressure, calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_heat_capacity_cv_300k + + Unit: kB/cell
        + + Description: Returns the heat capacity per cell, at constant volume, calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_poisson_ratio_source + + Description: Returns the source of the Poisson ratio used for AGL calculations.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_agl_thermal_conductivity_300k + + Unit: W m-1 K-1
        + + Description: Returns the thermal conductivity calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_thermal_expansion_300k + + Unit: K-1
        + + Description: Returns the thermal expansion coefficient calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_vibrational_entropy_300k_atom + + Unit: meV/(K atom)
        + + Description: Returns the vibrational entropy per atom calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_vibrational_entropy_300k_cell + + Unit: meV/(K cell)
        + + Description: Returns the vibrational entropy per cell calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_vibrational_free_energy_300k_atom + + Unit: meV/atom
        + + Description: Returns the vibrational free energy per atom calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_agl_vibrational_free_energy_300k_cell + + Unit: meV/cell
        + + Description: Returns the vibrational free energy per cell calculated by AGL at 300 K.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_auid + + Description: Returns the AFLOWLIB unique identifier (AUID) for the entry.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_aurl + + Description: Returns the AFLOWLIB uniform resource locator (AURL) for the entry.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_author + + Description: Returns the name (not necessarily an individual) and affiliation associated with authorship of the data.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_bader_atomic_volumes + + Unit: Å3
        + + Description: Returns the volume of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_bader_net_charges + + Unit: e-
        + + Description: Returns the partial charge of each atom calculated by the Atoms in Molecules (AIM) Bader analysis.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_system + + Description: Returns the Bravais lattice of the lattice system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_system_orig + + Description: Returns the Bravais lattice of the lattice system for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_type + + Description: Returns the lattice centering type for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_type_orig + + Description: Returns the lattice centering type for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_variation_type + + Description: Returns the Bravais lattice variation of the lattice system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_lattice_variation_type_orig + + Description: Returns the Bravais lattice variation of the lattice system for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_orig + + Description: Returns the Bravais lattice of the crystal for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_lattice_relax + + Description: Returns the Bravais lattice of the crystal for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_system + + Description: Returns the Bravais superlattice of the lattice system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_system_orig + + Description: Returns the Bravais superlattice of the lattice system for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_type + + Description: Returns the Bravais superlattice centering type for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_type_orig + + Description: Returns the Bravais superlattice centering type for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_variation_type + + Description: Returns the Bravais superlattice variation of the lattice system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_bravais_superlattice_lattice_variation_type_orig + + Description: Returns the Bravais superlattice variation of the lattice system for the unrelaxed structure
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_calculation_cores + + Description: Returns the number of CPUs used by the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_calculation_memory + + Unit: MB
        + + Description: Returns the maximum RAM used by the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_calculation_time + + Unit: seconds
        + + Description: Returns the total time taken by the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_catalog + + Description: Returns the database name for the calculation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_code + + Description: Returns the software name and version used to perform the calculation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_composition + + Description: Returns the number of atoms per type in the simulation cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_compound + + Description: Returns the chemical formula of the structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_corresponding + + Description: Returns the name (not necessarily an individual) and affiliation associated with the data origin concerning correspondence about data.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_crystal_class + + Description: Returns the crystal class for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_crystal_class_orig + + Description: Returns the crystal class for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_crystal_family + + Description: Returns the crystal family for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_crystal_family_orig + + Description: Returns the crystal family for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_crystal_system + + Description: Returns the crystal system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_crystal_system_orig + + Description: Returns the crystal system for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_data_api + + Description: Returns the REST API version for the entry.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_data_language + + Description: Gives the language of the data in AFLOWLIB.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_data_source + + Description: Returns the data source for the entry.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_delta_electronic_energy_convergence + + Unit: eV
        + + Description: Returns the change in total energy from the last step of the self-consistent field (SCF) iteration.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_delta_electronic_energy_threshold + + Unit: eV
        + + Description: Returns the threshold for the self-consistent field (SCF) convergence.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_density + + Unit: g/cm3
        + + Description: Returns the mass density of the unit cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_dft_type + + Description: Returns the level of theory used in the calculation, i.e., pseudopotential type, exchange-correlation functional used, and use of GW.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_eentropy_atom + + Unit: eV/atom
        + + Description: Returns the electronic entropy per atom used to converge the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_eentropy_cell + + Unit: eV/cell
        + + Description: Returns the electronic entropy per cell used to converge the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_egap + + Unit: eV
        + + Description: Returns the electronic band gap.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_egap_fit + + Unit: eV
        + + Description: Simple cross-validated correction (fit) of Egap.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_egap_type + + Description: Returns the electronic band gap type.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_energy_atom + + Unit: eV/atom
        + + Description: Returns the total ab initio energy per atom.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_energy_cell + + Unit: eV/cell
        + + Description: Returns the total ab initio energy per cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_energy_cutoff + + Unit: eV
        + + Description: Return the plane-wave energy cut-off used for the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_enthalpy_atom + + Unit: eV/atom
        + + Description: Returns the enthalpy per atom.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_enthalpy_cell + + Unit: eV/cell
        + + Description: Returns the enthalpy per cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_enthalpy_formation_atom + + Unit: eV/atom
        + + Description: Returns the formation enthalpy per atom.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_enthalpy_formation_cell + + Unit: eV/cell
        + + Description: Returns the formation enthalpy per cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_entropic_temperature + + Unit: K
        + + Description: Returns the entropic temperature.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_files + + Description: Returns the input and output files used in the simulation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_forces + + Unit: eV/Å
        + + Description: Returns the forces on the atoms for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_geometry + + Description: Returns the lattice parameters of the relaxed simulation cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_geometry_orig + + Description: Returns the lattice parameters of the unrelaxed simulation cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_icsd_number + + Description: Returns the ICSD entry number
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_keywords + + Description: This includes the list of keywords available in the entry, separated by commas.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_kpoints + + Description: Set of k-point meshes uniquely identifying the various steps of the calculations, e.g. relaxation, static and electronic band structure (specifying the k-space symmetry points of the structure).
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_kpoints_bands_nkpts + + Description: Returns the number of points, between the high-symmetry k-points, used for the band structure calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_kpoints_bands_path + + Description: Returns the high-symmetry k-point path used for the band structure calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_kpoints_relax + + Description: Returns the k-point grid used for the structural relaxation calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_kpoints_static + + Description: Returns the k-point grid used for the static calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_lattice_system_orig + + Description: Returns the lattice system for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_lattice_system_relax + + Description: Returns the lattice system for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_lattice_variation_orig + + Description: Returns the lattice variation for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_lattice_variation_relax + + Description: Returns the lattice variation for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_ldau_j + + Unit: eV
        + + Description: Returns the J parameters of the DFT+U calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_ldau_l + + Description: Returns The orbitals of the DFT+U calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_ldau_tluj + + Description: This vector of numbers contains the parameters of the DFT+U calculations, based on a corrective functional inspired by the Hubbard model.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_ldau_type + + Description: Returns the type of DFT+U calculation performed.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_ldau_u + + Unit: eV
        + + Description: Returns the U parameters of the DFT+U calculation.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_loop + + Description: Returns information about the type of post-processing that was performed.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_natoms + + Description: Returns the number of atoms in the simulation cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_nbondxx + + Unit: Å
        + + Description: Returns the nearest neighbors distances for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_node_cpu_cores + + Description: Returns information about the number of CPUs on the node/cluster where the calculation was performed.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_node_cpu_mhz + + Unit: MHz
        + + Description: Returns information about the speed of CPUs on the node/cluster where the calculation was performed.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_node_cpu_model + + Description: Returns information about the model of CPUs on the node/cluster where the calculation was performed.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_node_ram_gb + + Unit: Gb
        + + Description: Returns information about the RAM on the node/cluster where the calculation was performed.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_nspecies + + Description: Returns the number of unique species in the structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pearson_symbol_orig + + Description: Returns the Pearson symbol for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_pearson_symbol_relax + + Description: Returns the Pearson symbol for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_pearson_symbol_superlattice + + Description: Returns the Pearson symbol of the superlattice for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_pearson_symbol_superlattice_orig + + Description: Returns the Pearson symbol of the superlattice for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_hermann_mauguin + + Description: Returns the point group, in Hermann-Mauguin notation, for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_hermann_mauguin_orig + + Description: Returns the point group, in Hermann-Mauguin notation, for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_orbifold + + Description: Returns the point group orbifold for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_orbifold_orig + + Description: Returns the point group orbifold for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_order + + Description: Returns the point group order for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_point_group_order_orig + + Description: Returns the point group order for the unrelaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_point_group_schoenflies + + Description: Returns the point group, in Schoenflies notation, for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_schoenflies_orig + + Description: Returns the point group, in Schoenflies notation, for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_structure + + Description: Returns the point group structure for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_structure_orig + + Description: Returns the point group structure for the unrelaxed structure
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_type + + Description: Returns the point group type for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_point_group_type_orig + + Description: Returns the point group type for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_positions_cartesian + + Unit: Å
        + + Description: Returns the Cartesian coordinates of the atoms for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_positions_fractional + + Description: Returns the fractional coordinates of the atoms for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_pressure + + Unit: kbar
        + + Description: Returns the hydrostatic pressure on the simulation cell for the unrelaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pressure_final + + Unit: kbar
        + + Description: Returns the hydrostatic pressure on the simulation cell for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pressure_residual + + Unit: kbar
        + + Description: Returns the hydrostatic pressure, corrected by the Pulay stress, on the simulation cell for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_prototype + + Description: Returns the AFLOW prototype for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_pulay_stress + + Unit: kbar
        + + Description: Returns the Pulay stress correcton for the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pullay_stress + + Unit: kbar
        + + Description: Returns the Pulay stress correction for the calculation.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pv_atom + + Unit: eV/atom
        + + Description: Returns the pressure multiplied by volume per atom for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_pv_cell + + Unit: eV/cell
        + + Description: Returns the pressure multiplied by volume per atom for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_geometry + + Description: Returns the reciprocal lattice parameters of the relaxed simulation cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_geometry_orig + + Description: Returns the reciprocal lattice parameters of the unrelaxed simulation cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_lattice_type + + Description: Returns the reciprocal lattice centering type for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_lattice_type_orig + + Description: Returns the reciprocal lattice centering type for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_lattice_variation_type + + Description: Returns the reciprocal lattice centering type variation for the relaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_lattice_variation_type_orig + + Description: Returns the reciprocal lattice centering type variation for the unrelaxed structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_volume_cell + + Unit: Å-3
        + + Description: Returns the volume of the reciprocal cell for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_reciprocal_volume_cell_orig + + Unit: Å-3
        + + Description: Returns the volume of the reciprocal cell for the unrelaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_scintillation_attenuation_length + + Unit: cm
        + + Description: Returns the scintillation attenuation length.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_sg + + Description: Returns the space groups for the structure, before the first relaxation step (unrelaxed), after the first relaxation step and after the last relaxation step (relaxed), using a loose tolerance.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_sg2 + + Description: Returns the space groups for the structure, before the first relaxation step (unrelaxed), after the first relaxation step and after the last relaxation step (relaxed), using a tight (default) tolerance.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_spacegroup_orig + + Description: Returns the space group for the unrelaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_spacegroup_relax + + Description: Returns the space group number for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_species + + Description: Returns the unique species.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_species_pp + + Description: Returns the pseudopotential of the species.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_species_pp_version + + Description: Returns the pseudopotential version of the species.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_species_pp_zval + + Unit: e-
        + + Description: Returns the number of valence electrons of the species.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_spin_atom + + Unit: μB/atom
        + + Description: Returns the magnetization of the simulation cell per atom
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_spin_cell + + Unit: μB/cell
        + + Description: Returns the magnetization of the simulation cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_spind + + Unit: μB
        + + Description: Returns the magnetic moment on each atom.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_spind_magmom_orig + + Unit: μB
        + + Description: Returns the magnetic moment on each atom of the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_spinf + + Unit: μB/cell
        + + Description: Returns the magnetization of the simulation cell, at the Fermi energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_sponsor + + Description: Returns information about funding agencies and other sponsors for the entry.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_stoich + + Description: Similar to composition, returns a comma delimited stoichiometry description of the structure entry in the calculated cell.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_stoichiometry + + Description: Returns the normalized composition of the structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_stress_tensor + + Unit: kbar
        + + Description: Returns the stress tensor for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_valence_cell_iupac + + Description: Returns the sum of the valence electrons, based on IUPAC standards, of the atoms in the simulation cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_valence_cell_std + + Description: Returns the sum of the valence electrons, based on the outermost shell(s), of the atoms in the simulation cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_volume_atom + + Unit: Å3/atom
        + + Description: Returns the volume per atom of the simulation cell for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_volume_cell + + Unit: Å3
        + + Description: Returns the volume of the simulation cell for the relaxed structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_letters + + Description: Returns the Wyckoff letters of each site for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_letters_orig + + Description: Returns the Wyckoff letters of each site for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_multiplicities + + Description: Returns the Wyckoff multiplicity of each site for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_multiplicities_orig + + Description: Returns the Wyckoff multiplicity of each site for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_positions + + Description: The Wyckoff positions of each site for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_positions_orig + + Description: The Wyckoff positions of each site for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_site_symmetries + + Description: Returns the Wyckoff symmetry of each site for the relaxed structure.
        + Type: list
        +
        +
        • + + + +
      • +
        + _aflow_wyckoff_site_symmetries_orig + + Description: Returns the Wyckoff symmetry of each site for the unrelaxed structure.
        + Type: list
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 47 / 57 + + + +
    + + + + ❌ https://aflow.org/API/optimade/v1/structures?filter=id%20%3C%20%22aflow:00011976ee324c92%22

    +

    ResponseError: Unable to perform mandatory query 'id < "aflow:00011976ee324c92"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    + + + ❌ https://aflow.org/API/optimade/v1/structures?filter=last_modified%20%3E=%20%222020-04-19T03:44:04Z%22

    +

    ResponseError: Unable to perform mandatory query 'last_modified >= "2020-04-19T03:44:04Z"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    + + + ❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive%20ENDS%20%22Bi1Ca1Mg1Ru1%22

    +

    ResponseError: Hit max retries (5) on request 'https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive ENDS "Bi1Ca1Mg1Ru1"'.
    Errors:
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))


    + + + ❌ https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive%20ENDS%20%22Bi1Ca1Mg1Ru1%22

    +

    ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive ENDS "Bi1Ca1Mg1Ru1"', which raised the error: ResponseError: Hit max retries (5) on request 'https://aflow.org/API/optimade/v1/structures?filter=chemical_formula_descriptive ENDS "Bi1Ca1Mg1Ru1"'.
    Errors:
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))
    ('Connection aborted.', RemoteDisconnected('Remote end closed connection without response'))


    + + + ❌ https://aflow.org/API/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_hall

    +

    ResponseError: Found unknown field 'space_group_hall' that did not start with provider prefix '_aflow_'


    + + + ❌ https://aflow.org/API/optimade/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number

    +

    ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_aflow_'


    + + + ❌ https://aflow.org/API/optimade/v1/structures?filter=structure_features%20HAS%20ANY%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22

    +

    ResponseError: Unable to perform mandatory query 'structure_features HAS ANY "assemblies","disorder","implicit_atoms","site_attachments"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    + + + ❌ https://aflow.org/API/optimade/v1/references?filter=id%20STARTS%20WITH%20%22aref:aflow_web%22

    +

    ResponseError: Unable to perform mandatory query 'id STARTS WITH "aref:aflow_web"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    + + + ❌ https://aflow.org/API/optimade/v1/references?filter=last_modified%20STARTS%20WITH%20%222023-04-13T12:36:24Z%22

    +

    ResponseError: Unable to perform mandatory query 'last_modified STARTS WITH "2023-04-13T12:36:24Z"', which raised the error: AttributeError: 'str' object has no attribute 'get'


    + + + ❌ https://aflow.org/API/optimade/v1/references?filter=_crazyprovider_field=2

    +

    ResponseError: Failed to handle field from unknown provider; should return without affecting filter results


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/aiida.html b/providers/aiida.html new file mode 100644 index 00000000..06e64ccc --- /dev/null +++ b/providers/aiida.html @@ -0,0 +1,93 @@ + + + + + + + + AiiDA: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "AiiDA" (id: aiida) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Automated Interactive Infrastructure and Database for Computational Science (AiiDA) +

+ + +

+ Project homepage: https://www.aiida.net +

+ +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/alexandria.html b/providers/alexandria.html new file mode 100644 index 00000000..ab128589 --- /dev/null +++ b/providers/alexandria.html @@ -0,0 +1,1000 @@ + + + + + + + + Alexandria: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Alexandria" (id: alexandria) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum. +

+ + +

+ Project homepage: https://tddft.org/bmg +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/alexandria + +

+

+ Number of structures: 5,055,842 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    alexandria + (alexandria-pbe) +

    + + +

    https://alexandria.icams.rub.de/pbe

    + +
    A dataset of 2.5m+ stable and metastable materials calculated with the PBE functional
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _alexandria_band_gap + + Unit: eV
        + + Description: Electronic band gap.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_band_gap_direct + + Unit: eV
        + + Description: Direct electronic band.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_charges + + Description: Atomic charges.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_decomposition + + Unit: eV/atom
        + + Description: Most likely decomposition channel.
        + Type: string
        +
        +
        • + + + +
      • +
        + _alexandria_dos_ef + + Unit: states/(eV*unit_cell)
        + + Description: Density of electronic states at the Fermi energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_energy + + Unit: eV
        + + Description: Total energy of the structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_energy_corrected + + Unit: eV
        + + Description: Total energy including pymatgen corrections.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_forces + + Unit: eV/Angstrom
        + + Description: Forces on the atoms.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_formation_energy_per_atom + + Unit: eV/atom
        + + Description: Formation energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_hull_distance + + Unit: eV/atom
        + + Description: The distance from the global convex hull of thermodynamic stability.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_magnetic_moments + + Unit: muB
        + + Description: Local magnetic moments.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_magnetization + + Unit: muB/unit_cell
        + + Description: Total magnetization.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_phase_separation_energy + + Unit: eV/atom
        + + Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_space_group + + Description: Number of the space group.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _alexandria_stress_tensor + + Unit: kbar
        + + Description: Stresses on the cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_xc_functional + + Description: The exchange-correlation functional used for the default values.
        + Type: string
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 56 / 57 + + + +
    + + + + ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=3%20%3C%20nperiodic_dimensions

    +

    ResponseError: Query nperiodic_dimensions > 3 did not work both ways around: 3 < nperiodic_dimensions, returning a different number of results each time (as reported by `meta->data_returned`)


    + + +
    +
    + +
    • + + +
  • +

    alexandria + (alexandria-pbesol) +

    + + +

    https://alexandria.icams.rub.de/pbesol

    + +
    A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _alexandria_band_gap + + Unit: eV
        + + Description: Electronic band gap.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_band_gap_direct + + Unit: eV
        + + Description: Direct electronic band.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_charges + + Description: Atomic charges.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_decomposition + + Unit: eV/atom
        + + Description: Most likely decomposition channel.
        + Type: string
        +
        +
        • + + + +
      • +
        + _alexandria_dos_ef + + Unit: states/(eV*unit_cell)
        + + Description: Density of electronic states at the Fermi energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_energy + + Unit: eV
        + + Description: Total energy of the structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_energy_corrected + + Unit: eV
        + + Description: Total energy including pymatgen corrections.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_forces + + Unit: eV/Angstrom
        + + Description: Forces on the atoms.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_formation_energy_per_atom + + Unit: eV/atom
        + + Description: Formation energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_hull_distance + + Unit: eV/atom
        + + Description: The distance from the global convex hull of thermodynamic stability.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_magnetic_moments + + Unit: muB
        + + Description: Local magnetic moments.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_magnetization + + Unit: muB/unit_cell
        + + Description: Total magnetization.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_phase_separation_energy + + Unit: eV/atom
        + + Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_band_gap + + Unit: eV
        + + Description: Electronic band gap (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_band_gap_direct + + Unit: eV
        + + Description: Direct electronic band (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_charges + + Description: Atomic charges (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_decomposition + + Unit: eV/atom
        + + Description: Most likely decomposition channel (calculated with SCAN).
        + Type: string
        +
        +
        • + + + +
      • +
        + _alexandria_scan_dos_ef + + Unit: states/(eV*unit_cell)
        + + Description: Density of electronic states at the Fermi energy (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_energy + + Unit: eV
        + + Description: Total energy of the structure (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_energy_corrected + + Unit: eV
        + + Description: Total energy including pymatgen corrections (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_forces + + Unit: eV/Angstrom
        + + Description: Forces on the atoms (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_formation_energy_per_atom + + Unit: eV/atom
        + + Description: Formation energy (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_hull_distance + + Unit: eV/atom
        + + Description: The distance from the global convex hull of thermodynamic stability (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_magnetic_moments + + Unit: muB
        + + Description: Local magnetic moments (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_magnetization + + Unit: muB/unit_cell
        + + Description: Total magnetization (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_phase_separation_energy + + Unit: eV/atom
        + + Description: Phase separation energy (calculated with SCAN). If hull_distance > 0, it is identical to hull_distance.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_scan_stress_tensor + + Unit: kbar
        + + Description: Stresses on the cell (calculated with SCAN).
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_space_group + + Description: Number of the space group.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _alexandria_stress_tensor + + Unit: kbar
        + + Description: Stresses on the cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _alexandria_xc_functional + + Description: The exchange-correlation functional used for the default values.
        + Type: string
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 56 / 56 + + + +
    + +

    No errors reported.

    + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/ccpnc.html b/providers/ccpnc.html new file mode 100644 index 00000000..9003a032 --- /dev/null +++ b/providers/ccpnc.html @@ -0,0 +1,93 @@ + + + + + + + + CCP-NC Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "CCP-NC Database" (id: ccpnc) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: The Collaborative Computational Project for NMR Crystallography (CCP-NC) Database hosts calculated NMR parameters submitted by users in the magres format. +

+ + +

+ Project homepage: https://www.ccpnc.ac.uk/database +

+ +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/cmr.html b/providers/cmr.html new file mode 100644 index 00000000..f4b9395e --- /dev/null +++ b/providers/cmr.html @@ -0,0 +1,195 @@ + + + + + + + + Computational materials repository (CMR): OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Computational materials repository (CMR)" (id: cmr) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: CMR is a collection of materials repositories from different projects such as C2DB, QPOD and many more +

+ + +

+ Project homepage: https://cmr.fysik.dtu.dk +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/cmr + +

+

+ Number of structures: 16,905 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Computational materials repository (CMR) + (cmr, default sub-database) +

    + + +

    https://cmr-optimade.fysik.dtu.dk

    + +
    CMR is a collection of materials repositories from different projects such as C2DB, QPOD and many more
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 11 / 14 + + + +
    + + + + ❌ https://cmr-optimade.fysik.dtu.dk/v1/info/structures

    +

    ValidationError: 15 validation errors for EntryInfoResponse
    data.properties.id
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'string', 'sort..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.type
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'string', 'sort..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.elements
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.nelements
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'integer', 'sor..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.chemical_formula_reduced
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'string', 'sort..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.chemical_formula_hill
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'string', 'sort..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.chemical_formula_anonymous
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'string', 'sort..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.dimension_types
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.nperiodic_dimensions
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'integer', 'sor..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.lattice_vectors
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab...': '...', 'unit': 'Å'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.cartesian_site_positions
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab...': '...', 'unit': 'Å'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.nsites
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'integer', 'sor..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.species
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.species_at_sites
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type
    data.properties.structure_features
    Input should be a valid dictionary or instance of EntryInfoProperty [type=model_type, input_value=[{'type': 'list', 'sortab..., 'description': '...'}], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/model_type


    + + + ❌ https://cmr-optimade.fysik.dtu.dk/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 8 validation errors for ValidatorStructureResponseMany
    data.0.id
    Input should be a valid string [type=string_type, input_value=0, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.0.attributes.last_modified
    Input should be a valid datetime or date, invalid character in year [type=datetime_from_date_parsing, input_value='%Y-%m-%dT%H:%M:%SZ', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/datetime_from_date_parsing
    data.1.id
    Input should be a valid string [type=string_type, input_value=1, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.1.attributes.last_modified
    Input should be a valid datetime or date, invalid character in year [type=datetime_from_date_parsing, input_value='%Y-%m-%dT%H:%M:%SZ', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/datetime_from_date_parsing
    data.2.id
    Input should be a valid string [type=string_type, input_value=2, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.2.attributes.last_modified
    Input should be a valid datetime or date, invalid character in year [type=datetime_from_date_parsing, input_value='%Y-%m-%dT%H:%M:%SZ', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/datetime_from_date_parsing
    data.3.id
    Input should be a valid string [type=string_type, input_value=3, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.3.attributes.last_modified
    Input should be a valid datetime or date, invalid character in year [type=datetime_from_date_parsing, input_value='%Y-%m-%dT%H:%M:%SZ', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/datetime_from_date_parsing


    + + + ❌ https://cmr-optimade.fysik.dtu.dk/v1

    +

    ResponseError: Unable to generate filters for endpoint structures: 'info/structures' response was malformed.


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/cod.html b/providers/cod.html new file mode 100644 index 00000000..e5461a92 --- /dev/null +++ b/providers/cod.html @@ -0,0 +1,1061 @@ + + + + + + + + Crystallography Open Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Crystallography Open Database" (id: cod) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers +

+ + +

+ Project homepage: https://www.crystallography.net/cod +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/cod + +

+

+ Number of structures: 519,043 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Crystallography Open Database + (cod, default sub-database) +

    + + +

    https://www.crystallography.net/cod/optimade

    + +
    Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _cod_a + + Description: The lattice parameter a of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_acce_code + + Description: Acta Crystallographica Coeditor Code. Uniquely identifies a publication by IUCr journals and can be used to construct URL of the paper "landing page".
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_alpha + + Description: The lattice parameter alpha of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_authors + + Description: The authors that published the paper describing the crystal structure deposited in the COD database, or the authors of the personal communication to COD. NB.: The name syntax uses the BibTeX convention, which is slightly different from the IUCr convention described under the CIF:DescriptionUrl.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_b + + Description: The lattice parameter b of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_beta + + Description: The lattice parameter beta of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_c + + Description: The lattice parameter c of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_calcformula + + Description: The summary (brutto) formula calculated from the crystal data by the 'cod-tools' package. Ideally, should be the same value as in 'formula'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_cellformula + + Description: The summary (brutto) formula of the whole unit cell calculated from the crystal data by the 'cod-tools' package. The number of atoms for each element in the 'cellformula' is 'Z' times higher than the number of atoms for the same element in the 'calcformula'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_cellpressure + + Description: The pressure in kilopascals at which the unit cell parameters were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_celltemp + + Description: The temperature in kelvins at which the unit cell parameters were measured (not the temperature of synthesis).
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_chemname + + Description: IUPAC or Chemical Abstracts full name of the compound.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_commonname + + Description: Trivial name by which the compound in the crystal is commonly known.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_compoundsource + + Description: The description of the source of the compound (or a parent molecule). Includes the place of discovery (for minerals) or the actual source (for natural products).
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_date + + Description: The date the current row of the table was inserted to the COD database.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_diffrpressure + + Description: The mean hydrostatic pressure in kilopascals at which the intensities were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_diffrtemp + + Description: The mean temperature in kelvins at which the diffraction intensities were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_doi + + Description: The DOI that links to the online paper where the crystal was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_duplicateof + + Description: Specifies that the COD entry containing this data item is considered to be a duplicate of another entry. The COD number of this other entry, which is considered to be "primary" entry for the structure, is specified as a value of this column.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_firstpage + + Description: The first page of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_flags + + Description: A set (as in SQL or Pascal) that describes various conditions of a COD record: "has coordinates": the entry has atomic coordinates specified; "has disorder": some atoms were modeled as disordered in the unit cell of this entry; "has Fobs": there is a corresponding X-ray reflection file (Fobs or Iobs data) in the COD for this entry, containing the original reflection intensities used to determine this structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_gamma + + Description: The lattice parameter gamma of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_gofall + + Description: The least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_gofgt + + Description: NOTE: the field stores the same information as the "gofobs" field, however, it should not be removed in order to retain compatibility with existing software. The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns_threshold_expression) after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_gofobs + + Description: NOTE: the field stores the same information as the "gofgt" field, however, it should not be removed in order to retain compatibility with existing software. The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns_threshold_expression) after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_gofref + + Description: The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_issue + + Description: The issue of the journal where the scientific paper describing the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_journal + + Description: The name of the journal in which the scientific paper describing the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_lastpage + + Description: The last page of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_method + + Description: The method that was used to determine the crystal structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_mineral + + Description: Mineral name accepted by the International Mineralogical Association.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_onhold + + Description: Specifies the date when the atomic coordinates of the entry, which might be currently on hold (not public), will become available publicly.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_optimal + + Description: Contains a COD database code for the COD entry that contains optimally solved structure for the crystal or compound under consideration. This optimal structure should be used for all inferences; the current suboptimal structure is provided for illustration purposes only.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_pressurehist + + Description: The pressure history of the crystal (human-readable informal description).
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_radiation + + Description: The type of radiation that was used to determine the crystal structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_radsymbol + + Description: The IUPAC symbol for the X-ray wavelength for the probe radiation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_radtype + + Description: The type of the radiation used to determine the structure of the crystal. This is used to give a more detailed description than _diffrn_radiation_probe and is typically a description of the X-ray wavelength in Siegbahn notation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_rall + + Description: Residual factor for all reflections satisfying the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_rfsqd + + Description: Residual factor R(Fsqd), calculated on the squared amplitudes of the observed and calculated structure factors, for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_ri + + Description: Residual factor R(I) for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_robs + + Description: Residual factor for the reflections (with number given by _reflns_number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_rref + + Description: This data value is not described in official IUCr dictionaries, but many CIF files use it. Should be roughly equivalent to Robs.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sg + + Description: Space group symbol, Hermann-Mauguin or superspace group symbol.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_sghall + + Description: Space group symbol as described by Hall.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_sgnumber + + Description: The space group number as assigned in International Tables for Crystallography Vol. A.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_siga + + Description: The standard uncertainty of the lattice parameter a of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigalpha + + Description: The standard uncertainty of the lattice parameter alpha of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigb + + Description: The standard uncertainty of the lattice parameter b of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigbeta + + Description: The standard uncertainty of the lattice parameter beta of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigc + + Description: The standard uncertainty of the lattice parameter c of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigcellpressure + + Description: The standard uncertainty of the 'cellpressure' value.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigcelltemp + + Description: The standard uncertainty of the temperature at which the crystal structure was determined.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigdiffrpressure + + Description: The standard uncertainty of the 'diffrpressure' value.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigdiffrtemp + + Description: The standard uncertainty of the 'diffrtemp' value.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_siggamma + + Description: The standard uncertainty of the lattice parameter gamma of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_sigvol + + Description: The standard uncertainty of the volume of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_smiles + + Description: The SMILES (Simplified Molecular Input Line Entry Specification) descriptor for the structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_status + + Description: Describes the severity of errors if such are detected in COD entries. Permitted values are: NULL, 'warnings', 'errors', 'retracted'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_svnrevision + + Description: The Subversion revision of the file that was used to produce the SQL table row.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_text + + Description: A concatenation of all descriptive fields in the table: my $text = join( '\n', map { Unicode2:cif2unicode($_) } ( $authors, $title, $journal, $volume . ( $issue? ( $volume ? "($issue)" : "(issue $issue)") : "" ), "(" . $year . ")", ( $last_page ? $first_page . "-" . $last_page : $first_page )) ); Retained here for compatibility with the first version of the COD.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_thermalhist + + Description: The thermal history of the crystal (human-readable informal description).
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_time + + Description: The time the current row of the table was inserted to the COD database.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_title + + Description: The title of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _cod_vol + + Description: The volume of the crystal structure (calculated by 'cod-tools' from the cell constants).
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_volume + + Description: The volume of the journal where the scientific paper describing the crystal structure was published.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_wavelength + + Description: The wavelength in ångströms that was used to determine the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_wrall + + Description: Weighted residual factors for all reflections.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_wrobs + + Description: Weighted residual factors for significantly intense reflections (satisfying _reflns_threshold_expression) included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_wrref + + Description: Weighted residual factors for all reflections included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _cod_year + + Description: The year of publication of this crystal structure.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_z + + Description: The number of the formula units in the unit cell.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _cod_zprime + + Description: The number of the formula units in the unit cell ('Z') divided by the number of independent general positions.
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 57 / 59 + + + +
    + + + + ❌ https://www.crystallography.net/cod/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 6 validation errors for ValidatorStructureResponseMany
    data.0.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.1.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.2.attributes.chemical_formula_reduced
    Value error, Cannot use unknown chemical symbols ['D'] in 'chemical_formula_reduced' [type=value_error, input_value='C3D3O7Sr', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.2.attributes.chemical_formula_hill
    Value error, Cannot use unknown chemical symbols ['D'] in 'chemical_formula_hill' [type=value_error, input_value='C3D3O7Sr', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.2.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.3.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type


    + + + ❌ https://www.crystallography.net/cod/optimade/v1/;%20testing%20queries%20for%20structures-%3Estructure_features

    +

    ResponseError: Chosen entry had no value for 'structure_features' with support level SupportLevel.MUST and queryability SupportLevel.MUST, so cannot construct test queries. This field should potentially be removed from the `/info/structures` endpoint response.


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/httk.html b/providers/httk.html new file mode 100644 index 00000000..60acd0a1 --- /dev/null +++ b/providers/httk.html @@ -0,0 +1,89 @@ + + + + + + + + The High-Throughput Toolkit: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "The High-Throughput Toolkit" (id: httk) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Prefix for implementation-specific identifiers used in the httk implementation at http://httk.org/ +

+ + +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/jarvis.html b/providers/jarvis.html new file mode 100644 index 00000000..ae13f0ad --- /dev/null +++ b/providers/jarvis.html @@ -0,0 +1,225 @@ + + + + + + + + Joint Automated Repository for Various Integrated Simulations (JARVIS): OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Joint Automated Repository for Various Integrated Simulations (JARVIS)" (id: jarvis) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: JARVIS is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments. +

+ + +

+ Project homepage: https://jarvis.nist.gov +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/jarvis + +

+

+ Number of structures: 77,096 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    JARVIS-DFT + (jarvis, default sub-database) +

    + + +

    https://jarvis.nist.gov/optimade/jarvisdft

    + +
    JARVIS-DFT is a materials property repository focused on density functional theory (DFT) predictions of material properties, especially for crystalline materials.
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _jarvis_reference + + Description: A URL for the reference for the source structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _jarvis_source + + Description: The source database of the structure.
        + Type: string
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 27 / 33 + + + +
    + + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 3 validation errors for ValidatorStructureResponseMany
    data.0.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['Br', 'Mg', 'Li'] [type=value_error, input_value=['Br', 'Mg', 'Li'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.1.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['O', 'Li', 'Cr'] [type=value_error, input_value=['O', 'Li', 'Cr'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.2.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['Cd', 'N', 'Co'] [type=value_error, input_value=['Cd', 'N', 'Co'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error


    + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?response_fields=cartesian_site_positions,_jarvis_source,type&page_limit=1

    +

    ResponseError: Response fields not obeyed by 'structures':
    Expected: {'_jarvis_source', 'cartesian_site_positions'}
    Returned: {'_jarvis_optb88vdw_total_energy', 'cartesian_site_positions', '_jarvis_search', 'nelements', '_jarvis_formation_energy_peratom', '_jarvis_crys', '_jarvis_hse_gap', 'dimension_types', 'elements_ratios', 'chemical_formula_descriptive', '_jarvis_ehull', 'structure_features', 'last_modified', 'nsites', 'chemical_formula_reduced', '_jarvis_bulk_modulus_kv', 'chemical_formula_anonymous', '_jarvis_magmom_oszicar', '_jarvis_reference', '_jarvis_kpoint_length_unit', 'lattice_vectors', '_jarvis_mbj_bandgap', '_jarvis_optb88vdw_bandgap', 'elements', 'nperiodic_dimensions', '_jarvis_icsd', '_jarvis_shear_modulus_gv', '_jarvis_spillage', 'species', '_jarvis_exfoliation_energy', '_jarvis_spg_number', 'species_at_sites', '_jarvis_source', '_jarvis_encut', '_jarvis_slme'}


    + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=%22105569%22%20=%20id

    +

    ResponseError: Query id = "105569" did not work both ways around: "105569" = id, returning a different number of results each time (as reported by `meta->data_returned`)


    + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=3%20%3C%20nelements

    +

    ResponseError: Query nelements > 3 did not work both ways around: 3 < nelements, returning a different number of results each time (as reported by `meta->data_returned`)


    + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=5%20%3C%20nsites

    +

    ResponseError: Query nsites > 5 did not work both ways around: 5 < nsites, returning a different number of results each time (as reported by `meta->data_returned`)


    + + + ❌ https://jarvis.nist.gov/optimade/jarvisdft/v1/structures?filter=_crazyprovider_field=2

    +

    ValidationError: 3 validation errors for ValidatorStructureResponseMany
    data.0.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['O', 'Dy'] [type=value_error, input_value=['O', 'Dy'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.1.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['Cu', 'O', 'Zn', 'As'] [type=value_error, input_value=['Cu', 'O', 'Zn', 'As'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error
    data.2.attributes.elements
    Value error, elements must be sorted alphabetically, but is: ['Mg', 'N', 'Cr'] [type=value_error, input_value=['Mg', 'N', 'Cr'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/value_error


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/matcloud.html b/providers/matcloud.html new file mode 100644 index 00000000..51c214e4 --- /dev/null +++ b/providers/matcloud.html @@ -0,0 +1,123 @@ + + + + + + + + MatCloud: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "MatCloud" (id: matcloud) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A high-throughput computing platform integrating data, simulation and supercomputing. +

+ + +

+ Project homepage: http://matcloud.cnic.cn +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/matcloud + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    MatCloud + (matcloud, default sub-database) +

    + + +

    No URL provided.

    + +
    A high-throughput computing platform integrating data, simulation and supercomputing.
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/matterverse.html b/providers/matterverse.html new file mode 100644 index 00000000..6732a488 --- /dev/null +++ b/providers/matterverse.html @@ -0,0 +1,149 @@ + + + + + + + + Matterverse: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Matterverse" (id: matterverse) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Database of machine learning property predictions for over 31 million hypothetical materials and materials in the Materials Project. +

+ + +

+ Project homepage: https://matterverse.ai +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/matterverse + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Matterverse + (matterverse, default sub-database) +

    + + +

    https://optimade.matterverse.ai

    + +
    Database of machine learning property predictions for over 31 million hypothetical materials and materials in the Materials Project.
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    +

    Validation

    +
    + + + + Aggregation is discouraged for this databaseResults of validation + staging + + : No details given + + + + + +
    + +

    No errors reported.

    + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mcloud.html b/providers/mcloud.html new file mode 100644 index 00000000..464a17fb --- /dev/null +++ b/providers/mcloud.html @@ -0,0 +1,1071 @@ + + + + + + + + Materials Cloud: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Materials Cloud" (id: mcloud) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A platform for Open Science built for seamless sharing of resources in computational materials science +

+ + +

+ Project homepage: https://www.materialscloud.org +

+ +

+ Index Meta-Database URL: + + https://www.materialscloud.org/optimade/main + +

+

+ Number of structures: 50,722 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+ + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mcloudarchive.html b/providers/mcloudarchive.html new file mode 100644 index 00000000..60ad3c53 --- /dev/null +++ b/providers/mcloudarchive.html @@ -0,0 +1,657 @@ + + + + + + + + Materials Cloud Archive: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Materials Cloud Archive" (id: mcloudarchive) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Databases contributed by the community to the Materials Cloud Archive +

+ + +

+ Project homepage: https://archive.materialscloud.org +

+ +

+ Index Meta-Database URL: + + https://www.materialscloud.org/optimade/archive + +

+

+ Number of structures: 2,452 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    MC Archive 5p-vq + (5p-vq) +

    + + +

    https://optimade.materialscloud.org/archive/5p-vq

    + +
    V. Trinquet et al., Optical materials discovery and design with federated databases and machine learning, Materials Cloud Archive 2024.114 (2024) doi: 10.24435/materialscloud:5p-vq
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _mcloudarchive_band_gap + + Unit: eV
        + + Description: The PBE band gap for this structure reported by the source database.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mcloudarchive_refractive_index + + Description: The refractive index computed at the PBE level by DFPT for this structure, following the atomate2 dielectric workflow.
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 44 / 45 + + + +
    + + + + ❌ https://optimade.materialscloud.org/archive/5p-vq/v1/structures?filter=last_modified%20%3E=%20%222024-08-05T12:53:10.227548%22

    +

    ResponseError: Supposedly inclusive query 'last_modified >= "2024-08-05T12:53:10.227548"' did not include original entry ID 'agm002134435' (with field 'last_modified' = 2024-08-05T12:53:10.227548) potentially indicating a problem with filtering on this field.


    + + +
    +
    + +
    • + + +
  • +

    MC Archive c8-gy + (c8-gy) +

    + + +

    https://optimade.materialscloud.org/archive/c8-gy

    + +
    Z. Wang et al., Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diverse anionic electron densities, Materials Cloud Archive 2023.181 (2023) doi: 10.24435/materialscloud:c8-gy
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _mcloudarchive_convex_hull_distance + + Description: The distance in energy that this structure lies from the (in this case) Materials Project convex hull, as of Nov 2023.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mcloudarchive_elf_max + + Unit: dimensionless
        + + Description: The maximum value of the electron localisation function (ELF) within the unit cell, can be used as an indicator of electride nature.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mcloudarchive_formation_energy_per_atom + + Description: The formation energy per atom as computed by `atomate2`'s `MPGGARelax` workflow, using the Materials Project elemental chemical potenitals (as of Nov 2023).
        + Type: float
        +
        +
        • + + + +
      • +
        + _mcloudarchive_signed_convex_hull_distance + + Description: The signed distance in energy that this structure lies from the (in this case) Materials Project convex hull, as of Nov 2023.
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 44 / 45 + + + +
    + + + + ❌ https://optimade.materialscloud.org/archive/c8-gy/v1/structures?filter=last_modified%20%3E=%20%222024-08-05T12:53:13.621464%22

    +

    ResponseError: Supposedly inclusive query 'last_modified >= "2024-08-05T12:53:13.621464"' did not include original entry ID 'Ce2TmSi2' (with field 'last_modified' = 2024-08-05T12:53:13.621464) potentially indicating a problem with filtering on this field.


    + + +
    +
    + +
    • + + +
  • +

    MC Archive vg-ya + (vg-ya) +

    + + +

    https://optimade.materialscloud.org/archive/vg-ya

    + +
    L. Kahle et al., High-throughput computational screening for solid-state Li-ion conductors, Materials Cloud Archive 2024.65 (2024) doi: 10.24435/materialscloud:vg-ya
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 42 / 46 + + + +
    + + + + ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=last_modified%20%3E=%20%222023-06-12T10:45:54Z%22

    +

    ResponseError: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)


    + + + ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=last_modified%20%3E=%20%222023-06-12T10:45:54Z%22

    +

    ResponseError: Unable to perform mandatory query 'last_modified >= "2023-06-12T10:45:54Z"', which raised the error: ResponseError: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)


    + + + ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=_crazyprovider_field=2

    +

    ResponseError: HTTPSConnectionPool(host='optimade.materialscloud.org', port=443): Read timed out. (read timeout=100)


    + + + ❌ https://optimade.materialscloud.org/archive/vg-ya/v1/structures?filter=_crazyprovider_field=2

    +

    ResponseError: Failed to handle field from unknown provider; should return without affecting filter results


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mp.html b/providers/mp.html new file mode 100644 index 00000000..6673a2ae --- /dev/null +++ b/providers/mp.html @@ -0,0 +1,287 @@ + + + + + + + + The Materials Project: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "The Materials Project" (id: mp) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: An open database of computed materials properties to accelerate materials discovery and design +

+ + +

+ Project homepage: https://www.materialsproject.org +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/mp + +

+

+ Number of structures: 154,387 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    The Materials Project + (mp, default sub-database) +

    + + +

    https://optimade.materialsproject.org

    + +
    The Materials Project OPTIMADE endpoint
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _mp_chemical_system + + Description: Representation of the system's chemical space used by The Materials Project
        + Type: string
        +
        +
        • + + + +
      • +
        + _mp_stability + + Description: Thermodynamics data grouped by functional type. Each funcitonal contains values for energy_above_hull (ev/atom) and formation_energy_per_atom (ev/atom)
        + Type: dictionary
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 55 / 56 + + + +
    + + + + ❌ https://optimade.materialsproject.org/versions

    +

    ResponseError: Request to 'versions' returned HTTP status code 404.
    Additional details from implementation:


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mpdd.html b/providers/mpdd.html new file mode 100644 index 00000000..2d00d002 --- /dev/null +++ b/providers/mpdd.html @@ -0,0 +1,482 @@ + + + + + + + + Material-Property-Descriptor Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Material-Property-Descriptor Database" (id: mpdd) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University +

+ + +

+ Project homepage: https://www.phaseslab.com/mpdd +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/mpdd + +

+

+ Number of structures: 4,457,640 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Material-Property-Descriptor Database + (mpdd, default sub-database) +

    + + +

    http://mpddoptimade.phaseslab.org

    + +
    Material-Property-Descriptor Database (MPDD) of atomic structures. Optimized for the high-throughput deployment of material featurizers and ML models. Maintained by Phases Research Lab (phaseslab.org) at The Pennsylvania State University
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _mpdd_anonymizedformula + + Description: Anonymized formula following type AB2 / AB2C4 convention.
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_atomicvolume + + Description: Volume per atom in AA^3
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_crystalsystem + + Description: Crystal system/type.
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_density + + Description: Density of the atomic structure
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_descriptors + + Description: A dictionary of arrays of features - feature vectors
        + Type: dictionary
        +
        +
        • + + + +
      • +
        + _mpdd_formationenergy_sipfenn_krajewski2020_lightmodel + + Description: Formation energy of the structure in eV/atom predicted by Light Model from Krajewski 2020 SIPFENN models.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_formationenergy_sipfenn_krajewski2020_novelmaterialsmodel + + Description: Formation energy of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_formationenergy_sipfenn_krajewski2020_standardmaterialsmodel + + Description: Formation energy of the structure in eV/atom predicted by Standard Materials Model from Krajewski 2020 SIPFENN models.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_meanmass + + Description: Mean mass per atom in atomic units
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_metadata + + Description: A dictionary of associated MPDD metadata including source of the atomic structure
        + Type: dictionary
        +
        +
        • + + + +
      • +
        + _mpdd_pointgroup + + Description: Point group symbol.
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_poscar + + Description: A direct access to the POSCAR file stored in a single string
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_reducedmass + + Description: Reduced mass average (geometric) over pairs of different elements (rather than the structure as a whole)
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_reducedmassall + + Description: Reduced mass average (geometric) over pairs all atoms
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_spacegroup + + Description: Space group symbol.
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_spacegroupn + + Description: Space group number.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _mpdd_stability_sipfenn_amk2020_nmm + + Description: Predicted stability (convex hull distance) of the structure in eV/atom predicted by Novel Materials Model from Krajewski 2020 SIPFENN models. Note: It is dependent on the other structures in the database.
        + Type: float
        +
        +
        • + + + +
      • +
        + _mpdd_system + + Description: Chemical system with elements delimited by - and ordered alphabetically.
        + Type: string
        +
        +
        • + + + +
      • +
        + _mpdd_volume + + Description: Volume of the atomic structure in AA^3
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 42 / 45 + + + +
    + + + + ❌ http://mpddoptimade.phaseslab.org/v1/structures/mpdd-6074fc83b003796270e6f785?response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ResponseError: Request to 'structures/mpdd-6074fc83b003796270e6f785?response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced' returned HTTP status code 500.
    Additional details from implementation:
    RequestValidationError: [{'loc': ('query', 'email_address'), 'msg': 'value is not a valid email address', 'type': 'value_error.email'}] (N/A)


    + + + ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=_crazyprovider_field=2

    +

    ResponseError: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=100)


    + + + ❌ http://mpddoptimade.phaseslab.org/v1/structures?filter=_crazyprovider_field=2

    +

    ResponseError: Failed to handle field from unknown provider; should return without affecting filter results


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mpds.html b/providers/mpds.html new file mode 100644 index 00000000..0bd56a6e --- /dev/null +++ b/providers/mpds.html @@ -0,0 +1,197 @@ + + + + + + + + Materials Platform for Data Science: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Materials Platform for Data Science" (id: mpds) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A highly curated Pauling File dataset based on ~0.5M publications and backing up Springer Materials, ICDD PDF, ASM APD, MedeA, Pearson Crystal Data, AtomWork Advanced, etc. +

+ + +

+ Project homepage: https://mpds.io +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/mpds + +

+

+ Number of structures: 507,178 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+ + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/mpod.html b/providers/mpod.html new file mode 100644 index 00000000..ee2380d7 --- /dev/null +++ b/providers/mpod.html @@ -0,0 +1,269 @@ + + + + + + + + Material Properties Open Database (MPOD): OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Material Properties Open Database (MPOD)" (id: mpod) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: The Material Properties Open Database (MPOD) is a web-based, open access repository of quantitative information about the physical properties of crystalline materials. MPOD is oriented to design engineers, scientists, science teachers and students. Properties are generally treated as tensor magnitudes. In MPOD the compact matrix notation is applied. To bring an intuitive view of tensor properties, so-called longitudinal properties surfaces are displayed. 3D printing of properties surfaces is implemented via creation of stl files. A dictionary of properties definitions is included. Eventually, comments are added. Syntax and notation in MPOD files is oriented towards matching IUCr standards and so tries to comply with CIF format. +

+ + +

+ Project homepage: http://mpod.cimav.edu.mx +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/mpod + +

+

+ Number of structures: 401 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Material Properties Open Database (MPOD) + (mpod, default sub-database) +

    + + +

    http://mpod_optimade.cimav.edu.mx

    + +
    MPOD is a web-based, open access repository of quantitative information about the physical properties of crystalline materials.
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 46 / 48 + + + +
    + + + + ❌ http://mpod_optimade.cimav.edu.mx/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 7 validation errors for ValidatorStructureResponseMany
    data.0.attributes.chemical_formula_descriptive
    Input should be a valid string [type=string_type, input_value=['Al'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.0.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.1.attributes.chemical_formula_descriptive
    Input should be a valid string [type=string_type, input_value=['Al'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.1.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.2.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.3.attributes.chemical_formula_descriptive
    Input should be a valid string [type=string_type, input_value=['Ba'], input_type=list]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.3.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type


    + + + ❌ http://mpod_optimade.cimav.edu.mx/v1/;%20testing%20queries%20for%20structures-%3Estructure_features

    +

    ResponseError: Chosen entry had `None` value for 'structure_features' with support level SupportLevel.MUST and queryability SupportLevel.MUST, so cannot construct test queries. This field should potentially be removed from the `/info/structures` endpoint response.


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/nmd.html b/providers/nmd.html new file mode 100644 index 00000000..8a6bf50b --- /dev/null +++ b/providers/nmd.html @@ -0,0 +1,1489 @@ + + + + + + + + novel materials discovery (NOMAD): OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "novel materials discovery (NOMAD)" (id: nmd) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A FAIR data sharing platform for materials science data +

+ + +

+ Project homepage: https://nomad-lab.eu +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/nmd + +

+

+ Number of structures: 12,116,021 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    novel materials discovery (NOMAD) + (nmd, default sub-database) +

    + + +

    https://nomad-lab.eu/prod/rae/optimade

    + +
    A FAIR data sharing platform for materials science data
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _nmd_archive_url + + Description: The url to the NOMAD archive json of this structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_atoms + + Description: The atom labels of all atoms of the entry's material
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_calc_hash + + Description: A raw file content based checksum/hash
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_calc_id + + Description: A persistent and globally unique identifier for the entry
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_comment + + Description: A user provided comment for this entry
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_basis_set + + Description: The used basis set functions.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_code_name + + Description: The name of the used code.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_code_version + + Description: The version of the used code.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_compound_type + + Description: The compound type of the simulated system.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_crystal_system + + Description: The crystal system type of the simulated system.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_geometries + + Description: Hashes for each simulated geometry
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_dft_group_hash + + Description: Hashes that describe unique geometries simulated by this code run.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_labels_label + + Description: The label as a string
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_labels_source + + Description: The source that this label was taken from.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_labels_springer_classification + + Description: Springer classification by property.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_dft_labels_springer_compound_class + + Description: Springer compund classification.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_dft_labels_type + + Description: The type of the label
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_n_calculations + + Description: Number of single configuration calculation sections
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_n_geometries + + Description: Number of unique geometries.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_n_quantities + + Description: Number of metainfo quantities parsed from the entry.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_n_total_energies + + Description: Number of total energy calculations
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_quantities + + Description: All quantities that are used by this entry.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_dft_searchable_quantities + + Description: All quantities with existence filters in the search GUI.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_dft_spacegroup + + Description: The spacegroup of the simulated system as number.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_spacegroup_symbol + + Description: The spacegroup as international short symbol.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_system + + Description: The system type of the simulated system.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_elastic_elastic_constants_order + + Description: Order of the calculated elastic constants.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_elastic_is_mechanically_stable + + Description: Indicates if structure is mechanically stable from the calculated values of the +elastic constants.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_geometry_optimization_final_energy_difference + + Description: The difference in the energy between the last two steps during optimization.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_molecular_dynamics_with_thermodynamics + + Description: Indicates if calculation contains thermodynamic data.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_molecular_dynamics_with_trajectory + + Description: Indicates if calculation includes trajectory data.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_phonon_mesh_density + + Description: Density of the k-mesh for sampling.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_phonon_n_imaginary_frequencies + + Description: Number of modes with imaginary frequencies.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_phonon_with_grueneisen_parameters + + Description: Identifies if Grueneisen parameters are calculated.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_phonon_with_non_analytic_correction + + Description: Identifies if non-analytical term corrections are applied to dynamical matrix.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_section_single_point_final_scf_energy_difference + + Description: The difference in the energy between the last two scf steps.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_dft_workflow_workflow_type + + Description: The type of calculation workflow. Can be one of geometry_optimization, elastic, +phonon, molecular_dynamics, single_point.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_xc_functional + + Description: The libXC based xc functional classification used in the simulation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_dft_xc_functional_names + + Description: The list of libXC functional names that where used in this entry.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_domain + + Description: The material science domain
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_calculation_calculation_type + + Description: Defines the type of calculation that was detected for this entry.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_bravais_lattice + + Description: The Bravais lattice type in the Pearson notation, where the first +lowercase letter indicates the crystal system, and the second uppercase +letter indicates the lattice type. The value can only be one of the 14 +different Bravais lattices in three dimensions. + +Crystal system letters: + +a = Triclinic +m = Monoclinic +o = Orthorhombic +t = Tetragonal +h = Hexagonal and Trigonal +c = Cubic + +Lattice type letters: + +P = Primitive +S (A, B, C) = One side/face centred +I = Body centered +R = Rhombohedral centring +F = All faces centred
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_crystal_system + + Description: The detected crystal system. One of seven possibilities in three dimensions.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_has_free_wyckoff_parameters + + Description: Whether the material has any Wyckoff sites with free parameters. If a +materials has free Wyckoff parameters, at least some of the atoms are +not bound to a particular location in the structure but are allowed to +move with possible restrictions set by the symmetry.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_point_group + + Description: Point group in Hermann-Mauguin notation, part of crystal structure +classification. There are 32 point groups in three dimensional space.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_space_group_international_short_symbol + + Description: International short symbol notation of the space group.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_space_group_number + + Description: Integer representation of the space group, part of crystal structure +classification, part of material definition.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_structure_prototype + + Description: The prototypical material for this crystal structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_structure_type + + Description: Classification according to known structure type, considering the point +group of the crystal and the occupations with different atom types.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_bulk_strukturbericht_designation + + Description: Classification of the material according to the historically grown "strukturbericht".
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_formula + + Description: Formula giving the composition and occurrences of the elements in the +Hill notation. For periodic materials the formula is calculated fom the +primitive unit cell.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_formula_reduced + + Description: Formula giving the composition and occurrences of the elements in the +Hill notation where the number of occurences have been divided by the +greatest common divisor.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_cell_volume + + Description: Volume of the idealized cell. The cell volume can only be reported +consistently after idealization and may not perfectly correspond to the +original simulation cell.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_a + + Description: Length of the first basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_alpha + + Description: Angle between second and third basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_b + + Description: Length of the second basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_beta + + Description: Angle between first and third basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_c + + Description: Length of the third basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_idealized_structure_lattice_parameters_gamma + + Description: Angle between first and second basis vector.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_material_id + + Description: A fixed length, unique material identifier in the form of a hash +digest.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_material_name + + Description: Most meaningful name for a material if one could be assigned
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_material_type + + Description: "Broad structural classification for the material, e.g. bulk, 2D, 1D... ",
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_species + + Description: The formula separated into individual terms containing only unique atom +species. Used for searching materials containing specific elements.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_material_species_and_counts + + Description: The formula separated into individual terms containing both the atom +type and count. Used for searching parts of a formula.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_core_electron_treatment + + Description: How the core electrons are described.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_functional_long_name + + Description: Full identified for the used exchange-correlation functional.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_functional_type + + Description: Basic type of the used exchange-correlation functional.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_group_eos_id + + Description: A fixed length, unique identifier for equation-of-state calculations. +Only calculations within the same upload and with a method hash +available will be grouped under the same hash.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_group_parametervariation_id + + Description: A fixed length, unique identifier for calculations where structure is +identical but the used computational parameters are varied. Only +calculations within the same upload and with a method hash available +will be grouped under the same hash.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_method_method_type + + Description: Generic name for the used methodology.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_atomic_density + + Description: Atomic density of the material (atoms/volume)."
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_band_gap + + Description: Band gap value. If multiple spin channels are present, this value is +taken from the channel with smallest band gap value.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_band_gap_direct + + Description: Whether band gap is direct or not. If multiple spin channels are +present, this value is taken from the channel with smallest band gap +value.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_energies_energy_free + + Description: Free energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_energies_energy_total + + Description: Total energy.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_energies_energy_total_T0 + + Description: Total energy projected to T=0.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_properties_mass_density + + Description: Mass density of the material.
        + Type: float
        +
        +
        • + + + +
      • +
        + _nmd_encyclopedia_status + + Description: The final Encyclopedia processing status for this entry. The meaning of the status is as follows: + +| Status | Description | +| -------------------------------- | ----------------------------------------------------------------------------- | +| `"success"` | Processed successfully | +| `"unsupported_material_type"` | The detected material type is currently not supported by the Encyclopedia. | +| `"unsupported_calculation_type"` | The detected calculation type is currently not supported by the Encyclopedia. | +| `"invalid_metainfo"` | The entry could not be processed due to missing or invalid metainfo. | +| `"failure"` | The entry could not be processed due to an unexpected exception. |
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_entry_page_url + + Description: The url for the NOMAD gui entry page for this structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_external_db + + Description: The repository or external database where the original data resides
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_external_id + + Description: A user provided external id. Usually the id for an entry in an external database +where the data was imported from.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_files + + Description: The paths to the files within the upload that belong to this entry. +All files within the same directory as the entry's mainfile are considered the +auxiliary files that belong to the entry.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_formula + + Description: A (reduced) chemical formula
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_last_edit + + Description: The date and time the user metadata was edited last
        + Type: timestamp
        +
        +
        • + + + +
      • +
        + _nmd_last_processing + + Description: The datetime of the last processing
        + Type: timestamp
        +
        +
        • + + + +
      • +
        + _nmd_mainfile + + Description: The path to the mainfile from the root directory of the uploaded files
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_mainfile_path + + Description: The path to the mainfile from the root directory of the uploaded files
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_n_atoms + + Description: The number of atoms in the entry's material
        + Type: integer
        +
        +
        • + + + +
      • +
        + _nmd_nomad_commit + + Description: The NOMAD commit used for the last processing
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_nomad_version + + Description: The NOMAD version used for the last processing
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_only_atoms + + Description: The atom labels concatenated in order-number order
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_origin + + Description: A short human readable description of the entries origin. Usually it is the +handle of an external database/repository or the name of the uploader.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_parser_name + + Description: The NOMAD parser used for the last processing
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_path + + Description: The paths to the files within the upload that belong to this entry. +All files within the same directory as the entry's mainfile are considered the +auxiliary files that belong to the entry.
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_pid + + Description: The unique, sequentially enumerated, integer PID that was used in the legacy +NOMAD CoE. It allows to resolve URLs of the old NOMAD CoE Repository.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_processed + + Description: Indicates that the entry is successfully processed.
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_processing_errors + + Description: Errors that occured during processing
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_published + + Description: Indicates if the entry is published
        + Type: boolean
        +
        +
        • + + + +
      • +
        + _nmd_raw_file_download_url + + Description: The url to download all calculation raw files as .zip file.
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_raw_id + + Description: The code specific identifier extracted from the entrie's raw files if such an +identifier is supported by the underlying code
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_references + + Description: User provided references (URLs) for this entry
        + Type: list
        +
        +
        • + + + +
      • +
        + _nmd_upload_id + + Description: The persistent and globally unique identifier for the upload of the entry
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_upload_name + + Description: The user provided upload name
        + Type: string
        +
        +
        • + + + +
      • +
        + _nmd_upload_time + + Description: The date and time this entry was uploaded to nomad
        + Type: timestamp
        +
        +
        • + + + +
      • +
        + _nmd_with_embargo + + Description: Indicated if this entry is under an embargo
        + Type: boolean
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 28 / 31 + + + +
    + + + + ❌ https://nomad-lab.eu/prod/rae/optimade/v1/info/structures

    +

    ValidationError: 2 validation errors for EntryInfoResponse
    data.properties._nmd_encyclopedia_properties_energies_energy_total_T0.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_encyclopedia_proper...nergies_energy_total_T0', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.87
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_nmd_encyclopedia_proper...nergies_energy_total_T0', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch


    + + + ❌ https://nomad-lab.eu/prod/rae/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ResponseError: No query was performed, but `data_returned` != `data_available` 12116021 vs 10000.


    + + + ❌ https://nomad-lab.eu/prod/rae/optimade/v1

    +

    ResponseError: Unable to generate filters for endpoint structures: 'info/structures' response was malformed.


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/odbx.html b/providers/odbx.html new file mode 100644 index 00000000..ba96ed66 --- /dev/null +++ b/providers/odbx.html @@ -0,0 +1,93 @@ + + + + + + + + open database of xtals: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "open database of xtals" (id: odbx) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A public database of crystal structures mostly derived from ab initio structure prediction from the group of Dr Andrew Morris at the University of Birmingham https://ajm143.github.io +

+ + +

+ Project homepage: https://odbx.science +

+ +

+ Index Meta-Database URL: + + https://optimade-index.odbx.science + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + problem + Generic error while fetching the data:
Traceback (most recent call last):
File "/home/runner/work/providers-dashboard/providers-dashboard/make_ghpages/make_pages.py", line 89, in get_index_metadb_data
with urllib.request.urlopen(info_req) as url_response:
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 216, in urlopen
return opener.open(url, data, timeout)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 525, in open
response = meth(req, response)
^^^^^^^^^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 634, in http_response
response = self.parent.error(
^^^^^^^^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 563, in error
return self._call_chain(*args)
^^^^^^^^^^^^^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 496, in _call_chain
result = func(*args)
^^^^^^^^^^^
File "/opt/hostedtoolcache/Python/3.11.10/x64/lib/python3.11/urllib/request.py", line 643, in http_error_default
raise HTTPError(req.full_url, code, msg, hdrs, fp)
urllib.error.HTTPError: HTTP Error 502: Bad Gateway
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/omdb.html b/providers/omdb.html new file mode 100644 index 00000000..438c5a05 --- /dev/null +++ b/providers/omdb.html @@ -0,0 +1,175 @@ + + + + + + + + Open Materials Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Open Materials Database" (id: omdb) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: The Open Materials Database (omdb) is a database of materials properties maintained by the developers of the High-Throughput Toolkit (httk). It enables easy access to useful materials data, in particular via programmatic interaction using this toolkit. +

+ + +

+ Project homepage: https://openmaterialsdb.se +

+ +

+ Index Meta-Database URL: + + https://optimade-index.openmaterialsdb.se + +

+

+ Number of structures: 68,566 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+ + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/optimade.html b/providers/optimade.html new file mode 100644 index 00000000..dc7b9cde --- /dev/null +++ b/providers/optimade.html @@ -0,0 +1,93 @@ + + + + + + + + OPTIMADE implementations and libraries: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "OPTIMADE implementations and libraries" (id: optimade) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Prefix for implementation-specific identifiers used in API implementations and libraries provided at https://github.com/Materials-Consortia +

+ + +

+ Project homepage: https://www.optimade.org +

+ +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/optimake.html b/providers/optimake.html new file mode 100644 index 00000000..6605566f --- /dev/null +++ b/providers/optimake.html @@ -0,0 +1,93 @@ + + + + + + + + optimake: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "optimake" (id: optimake) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: A tool for turning static data into OPTIMADE APIs +

+ + +

+ Project homepage: https://github.com/materialscloud-org/optimade-maker +

+ +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/oqmd.html b/providers/oqmd.html new file mode 100644 index 00000000..cb027cd4 --- /dev/null +++ b/providers/oqmd.html @@ -0,0 +1,325 @@ + + + + + + + + The Open Quantum Materials Database (OQMD): OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "The Open Quantum Materials Database (OQMD)" (id: oqmd) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: The OQMD is a database of DFT calculated thermodynamic and structural properties of materials +

+ + +

+ Project homepage: https://oqmd.org +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/oqmd + +

+

+ Number of structures: 1,226,781 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    The OQMD + (oqmd, default sub-database) +

    + + +

    https://oqmd.org/optimade

    + +
    The Open Quantum Materials Database endpoint
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _oqmd_band_gap + + Unit: eV
        + + Description: Electronic bandgap value of the structure
        + Type: float
        +
        +
        • + + + +
      • +
        + _oqmd_calculation_id + + Description: ID of the OQMD Calculation object. Can be used to see further details at oqmd.org/analysis/calculation/OQMDCalcID (Replace OQMDCalcID with the ID value)
        + Type: integer
        +
        +
        • + + + +
      • +
        + _oqmd_delta_e + + Unit: eV/atom
        + + Description: Formation energy of the structure
        + Type: float
        +
        +
        • + + + +
      • +
        + _oqmd_direct_site_positions + + Description: Ordered list of site-positions relative to the unti cell, occupied by atoms given in the property species_at_sites
        + Type: list
        +
        +
        • + + + +
      • +
        + _oqmd_entry_id + + Description: ID of the OQMD Entry object. Can be used to see further details at oqmd.org/materials/entry/OQMDEntryID (Replace OQMDEntryID with the ID value)
        + Type: integer
        +
        +
        • + + + +
      • +
        + _oqmd_icsd_id + + Description: ICSD ID of the structure - if it a structure obtained from the Inorganic Crystal Structure Database (ICSD)
        + Type: integer
        +
        +
        • + + + +
      • +
        + _oqmd_prototype + + Description: Structural prototype used in the OQMD to generate this structure
        + Type: string
        +
        +
        • + + + +
      • +
        + _oqmd_spacegroup + + Description: Spacegroup of the structure
        + Type: string
        +
        +
        • + + + +
      • +
        + _oqmd_stability + + Unit: eV/atom
        + + Description: Stability data from formation energy value. The structure is predicted to be computationally stable if the value is zero.
        + Type: float
        +
        +
        • + + + +
      • +
        + _oqmd_volume + + Unit: Ao^3
        + + Description: Volume of the structure
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 29 / 34 + + + +
    + + + + ❌ https://oqmd.org/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 4 validation errors for ValidatorStructureResponseMany
    data.0.id
    Input should be a valid string [type=string_type, input_value=4061142, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.1.id
    Input should be a valid string [type=string_type, input_value=4061145, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.2.id
    Input should be a valid string [type=string_type, input_value=4061148, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type
    data.3.id
    Input should be a valid string [type=string_type, input_value=4061151, input_type=int]
    For further information visit https://errors.pydantic.dev/2.9/v/string_type


    + + + ❌ https://oqmd.org/optimade/v1/structures?filter=3%20%3C%20nperiodic_dimensions

    +

    ResponseError: Request to 'structures?filter=3 < nperiodic_dimensions' returned HTTP status code 502.
    Additional details from implementation:
    Could not parse response as JSON. Content type was 'text/html; charset=UTF-8'.


    + + + ❌ https://oqmd.org/optimade/v1/structures?filter=3%20%3C%20nperiodic_dimensions

    +

    ResponseError: Unable to perform mandatory query '3 < nperiodic_dimensions', which raised the error: ResponseError: Request to 'structures?filter=3 < nperiodic_dimensions' returned HTTP status code 502.
    Additional details from implementation:
    Could not parse response as JSON. Content type was 'text/html; charset=UTF-8'.


    + + + ❌ https://oqmd.org/optimade/v1/structures?filter=chemical_formula_descriptive%20%3C=%20%22Rh%22

    +

    ResponseError: Supposedly inclusive query 'chemical_formula_descriptive <= "Rh"' did not include original entry ID 4061184 (with field 'chemical_formula_descriptive' = Rh) potentially indicating a problem with filtering on this field.


    + + + ❌ https://oqmd.org/optimade/v1/structures?filter=crazyfield%20=%202

    +

    ResponseError: Request to 'structures?filter=crazyfield = 2' returned HTTP status code 501.
    Additional details from implementation:


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/pcod.html b/providers/pcod.html new file mode 100644 index 00000000..eb72415a --- /dev/null +++ b/providers/pcod.html @@ -0,0 +1,85 @@ + + + + + + + + Predicted Crystallography Open Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Predicted Crystallography Open Database" (id: pcod) +

+ +

< back to the full provider list

+

General information

+
+ + +

+ Index Meta-Database URL: + + This provider did not specify yet a base_url for its OPTIMADE implementation. + +

+

+ Number of structures: 0 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + unspecified + The provider did not specify a base URL for the Index Meta-Database
+ + + + + + + +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/tcod.html b/providers/tcod.html new file mode 100644 index 00000000..7da383a3 --- /dev/null +++ b/providers/tcod.html @@ -0,0 +1,1054 @@ + + + + + + + + Theoretical Crystallography Open Database: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "Theoretical Crystallography Open Database" (id: tcod) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers +

+ + +

+ Project homepage: https://www.crystallography.net/tcod +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/tcod + +

+

+ Number of structures: 7,486 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    Theoretical Crystallography Open Database + (tcod, default sub-database) +

    + + +

    https://www.crystallography.net/tcod/optimade

    + +
    Open-access collection of theoretically calculated or refined crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + +
      • +
        + _tcod_a + + Description: The lattice parameter a of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_acce_code + + Description: Acta Crystallographica Coeditor Code. Uniquely identifies a publication by IUCr journals and can be used to construct URL of the paper "landing page".
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_alpha + + Description: The lattice parameter alpha of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_authors + + Description: The authors that published the paper describing the crystal structure deposited in the COD database, or the authors of the personal communication to COD. NB.: The name syntax uses the BibTeX convention, which is slightly different from the IUCr convention described under the CIF:DescriptionUrl.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_b + + Description: The lattice parameter b of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_beta + + Description: The lattice parameter beta of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_c + + Description: The lattice parameter c of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_calcformula + + Description: The summary (brutto) formula calculated from the crystal data by the 'cod-tools' package. Ideally, should be the same value as in 'formula'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_cellformula + + Description: The summary (brutto) formula of the whole unit cell calculated from the crystal data by the 'cod-tools' package. The number of atoms for each element in the 'cellformula' is 'Z' times higher than the number of atoms for the same element in the 'calcformula'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_cellpressure + + Description: The pressure in kilopascals at which the unit cell parameters were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_celltemp + + Description: The temperature in Kelvins at which the unit cell parameters were measured (not the temperature of synthesis).
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_chemname + + Description: IUPAC or Chemical Abstracts full name of the compound.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_commonname + + Description: Trivial name by which the compound in the crystal is commonly known.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_compoundsource + + Description: The description of the source of the compound (or a parent molecule). Includes the place of discovery (for minerals) or the actual source (for natural products).
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_date + + Description: The date the current row of the table was inserted to the COD database.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_diffrpressure + + Description: The mean hydrostatic pressure in kilopascals at which the intensities were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_diffrtemp + + Description: The mean temperature in Kelvins at which the diffraction intensities were measured.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_doi + + Description: The DOI that links to the online paper where the crystal was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_duplicateof + + Description: Specifies that the COD entry containing this data item is considered to be a duplicate of another entry. The COD number of this other entry, which is considered to be "primary" entry for the structure, is specified as a value of this column.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_firstpage + + Description: The first page of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_flags + + Description: A set (as in SQL or Pascal) that describes various conditions of a COD record: "has coordinates": the entry has atomic coordinates specified; "has disorder": some atoms were modeled as disordered in the unit cell of this entry; "has Fobs": there is a corresponding X-ray reflection file (Fobs or Iobs data) in the COD for this entry, containing the original reflection intensities used to determine this structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_gamma + + Description: The lattice parameter gamma of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_gofall + + Description: The least-squares goodness-of-fit parameter S for all reflections after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_gofgt + + Description: NOTE: the field stores the same information as the "gofobs" field, however, it should not be removed in order to retain compatibility with existing software. The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns_threshold_expression) after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_gofobs + + Description: NOTE: the field stores the same information as the "gofgt" field, however, it should not be removed in order to retain compatibility with existing software. The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns_threshold_expression) after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_gofref + + Description: The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_issue + + Description: The issue of the journal where the scientific paper describing the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_journal + + Description: The name of the journal in which the scientific paper describing the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_lastpage + + Description: The last page of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_method + + Description: The method that was used to determine the crystal structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_mineral + + Description: Mineral name accepted by the International Mineralogical Association.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_onhold + + Description: Specifies the date when the atomic coordinates of the entry, which might be currently on hold (not public), will become available publicly.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_optimal + + Description: Contains a COD database code for the COD entry that contains optimally solved structure for the crystal or compound under consideration. This optimal structure should be used for all inferences; the current suboptimal structure is provided for illustration purposes only.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_pressurehist + + Description: The pressure history of the crystal (human-readable informal description).
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_radiation + + Description: The type of radiation that was used to determine the crystal structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_radSymbol + + Description: The IUPAC symbol for the X-ray wavelength for the probe radiation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_radType + + Description: The type of the radiation used to determine the structure of the crystal. This is used to give a more detailed description than _diffrn_radiation_probe and is typically a description of the X-ray wavelength in Siegbahn notation.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_Rall + + Description: Residual factor for all reflections satisfying the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_RFsqd + + Description: Residual factor R(Fsqd), calculated on the squared amplitudes of the observed and calculated structure factors, for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_RI + + Description: Residual factor R(I) for significantly intense reflections (satisfying _reflns_threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_Robs + + Description: Residual factor for the reflections (with number given by _reflns_number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns_threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_d_res_high and _refine_ls_d_res_low. This is the conventional R factor.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_Rref + + Description: This data value is not described in official IUCr dictionaries, but many CIF files use it. Should be roughly equivalent to Robs.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sg + + Description: Space group symbol, Hermann-Mauguin or superspace group symbol
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_sgHall + + Description: Space group symbol as described by Hall.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_siga + + Description: The standard uncertainty of the lattice parameter a of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigalpha + + Description: The standard uncertainty of the lattice parameter alpha of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigb + + Description: The standard uncertainty of the lattice parameter b of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigbeta + + Description: The standard uncertainty of the lattice parameter beta of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigc + + Description: The standard uncertainty of the lattice parameter c of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigcellpressure + + Description: The standard uncertainty of the 'cellpressure' value.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigcelltemp + + Description: The standard uncertainty of the temperature at which the crystal structure was determined.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigdiffrpressure + + Description: The standard uncertainty of the 'diffrpressure' value
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigdiffrtemp + + Description: The standard uncertainty of the 'diffrtemp' value
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_siggamma + + Description: The standard uncertainty of the lattice parameter gamma of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_sigvol + + Description: The standard uncertainty of the volume of the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_smiles + + Description: The SMILES (Simplified Molecular Input Line Entry Specification) descriptor for the structure.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_status + + Description: Describes the severity of errors if such are detected in COD entries. Permitted values are: NULL, 'warnings', 'errors', 'retracted'.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_svnrevision + + Description: The Subversion revision of the file that was used to produce the SQL table row.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_text + + Description: A concatenation of all descriptive fields in the table: my $text = join( '\n', map { Unicode2:cif2unicode($_) } ( $authors, $title, $journal, $volume . ( $issue? ( $volume ? "($issue)" : "(issue $issue)") : "" ), "(" . $year . ")", ( $last_page ? $first_page . "-" . $last_page : $first_page )) ); Retained here for compatibility with the first version of the COD.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_thermalhist + + Description: The thermal history of the crystal (human-readable informal description).
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_time + + Description: The time the current row of the table was inserted to the COD database.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_title + + Description: The title of the scientific paper where the crystal structure was published.
        + Type: string
        +
        +
        • + + + +
      • +
        + _tcod_vol + + Description: The volume of the crystal structure (calculated by 'cod-tools' from the cell constants).
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_volume + + Description: The volume of the journal where the scientific paper describing the crystal structure was published.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_wavelength + + Description: The wavelength in Ångstrøms that was used to determine the crystal structure.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_wRall + + Description: Weighted residual factors for all reflections.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_wRobs + + Description: Weighted residual factors for significantly intense reflections (satisfying _reflns_threshold_expression) included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_wRref + + Description: Weighted residual factors for all reflections included in the refinement.
        + Type: float
        +
        +
        • + + + +
      • +
        + _tcod_year + + Description: The year of publication of this crystal structure.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_Z + + Description: The number of the formula units in the unit cell.
        + Type: integer
        +
        +
        • + + + +
      • +
        + _tcod_Zprime + + Description: The number of the formula units in the unit cell ('Z') divided by the number of independent general positions.
        + Type: float
        +
        +
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 42 / 45 + + + +
    + + + + ❌ https://www.crystallography.net/tcod/optimade/v1/info/structures

    +

    ValidationError: 26 validation errors for EntryInfoResponse
    data.properties._tcod_RFsqd.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_RFsqd', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_RI.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_RI', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_Rall.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Rall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_Robs.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Robs', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_Rref.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Rref', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_Z.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Z', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_Zprime.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Zprime', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_radSymbol.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_radSymbol', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_radType.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_radType', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_sgHall.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_sgHall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_wRall.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_wRobs.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRobs', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.properties._tcod_wRref.[key]
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRref', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.0
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_RFsqd', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.1
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_RI', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.2
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Rall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.3
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Robs', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.4
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Rref', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.5
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Z', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.6
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_Zprime', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.41
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_radSymbol', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.42
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_radType', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.45
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_sgHall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.66
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRall', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.67
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRobs', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch
    data.output_fields_by_format.json.68
    String should match pattern '^[a-z_][a-z_0-9]+$' [type=string_pattern_mismatch, input_value='_tcod_wRref', input_type=str]
    For further information visit https://errors.pydantic.dev/2.9/v/string_pattern_mismatch


    + + + ❌ https://www.crystallography.net/tcod/optimade/v1/structures?page_limit=4&response_fields=chemical_formula_anonymous,chemical_formula_hill,cartesian_site_positions,lattice_vectors,elements,nelements,nperiodic_dimensions,assemblies,species,dimension_types,elements_ratios,species_at_sites,chemical_formula_descriptive,immutable_id,structure_features,last_modified,nsites,chemical_formula_reduced

    +

    ValidationError: 4 validation errors for ValidatorStructureResponseMany
    data.0.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.1.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.2.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type
    data.3.attributes.structure_features
    Input should be a valid list [type=list_type, input_value=None, input_type=NoneType]
    For further information visit https://errors.pydantic.dev/2.9/v/list_type


    + + + ❌ https://www.crystallography.net/tcod/optimade/v1

    +

    ResponseError: Unable to generate filters for endpoint structures: 'info/structures' response was malformed.


    + + +
    +
    + +
    • + +
+ +
+ +
+ + +
+ + + + + \ No newline at end of file diff --git a/providers/twodmatpedia.html b/providers/twodmatpedia.html new file mode 100644 index 00000000..6fc941db --- /dev/null +++ b/providers/twodmatpedia.html @@ -0,0 +1,261 @@ + + + + + + + + 2DMatpedia: OPTIMADE provider dashboard + + + + + + + + + + + + + +
+

+ Materials Consortia's OPTIMADE list of providers +

+

[View on GitHub/List your provider]

+
+ + +
+ +
+

+ OPTIMADE provider "2DMatpedia" (id: twodmatpedia) +

+ +

< back to the full provider list

+

General information

+
+ +

+ Short description: 2DMatpedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches +

+ + +

+ Project homepage: http://2dmatpedia.org +

+ +

+ Index Meta-Database URL: + + https://providers.optimade.org/index-metadbs/twodmatpedia + +

+

+ Number of structures: 6,351 +

+
+ +

+ Detailed information +

+
(information checked on Saturday October 26, 2024 at 05:31 UTC)
+
+ + Index metaDB (/info)State of the /info endpoint of the index meta-database + found + found + + + + + Index metaDB versionVersion of the index meta-database + v1 + + + + + Index metaDB (/links)State of the /links endpoint of the index meta-database + found + found + + + + + + +

Databases served by this provider

+
    + + +
  • +

    2DMatpedia + (twodmatpedia, default sub-database) +

    + + +

    http://optimade.2dmatpedia.org

    + +
    2DMatpedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches
    + +

    Properties served by this database:

    + By entry type (click to expand): +
      + +
    • +
      references +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    • +
      structures +
        +
      • The full list of standard OPTIMADE properties.
        • + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
      +
      + +
    +

    Validation

    +
    + + + + ValidationResults of validation + Passed 57 / 57 + + + +
    + +

    No errors reported.

    + +
    +
    + +
    • + +
+ +
+ +
+ + +
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