Predict the Critical Temperature of a Superconductor
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Nov 11, 2018 - R
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solid-state-chemistry
Here are 16 public repositories matching this topic...
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
chemistry rdf physics particles solid-state-physics scattering radial-distribution-function solid-state-chemistry pair-distribution-function pair-correlation-function
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Dec 23, 2023 - Python
A script for calculating Fermi-Softness.
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Feb 17, 2022 - Python
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
chemistry simulation molecular-dynamics-simulation monte-carlo-simulation solid-state-physics materials-science solid-state-chemistry
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Mar 4, 2021 - Python
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
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Nov 17, 2024 - Python
An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordination numbers from .cif files
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Nov 17, 2024 - Python
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
python molecular-dynamics statistical-mechanics molecular-dynamics-simulation lammps materials-science batteries conductivity solid-state-chemistry
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Oct 21, 2021 - Python
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
python entropy chemistry molecules thermochemistry vibrations anharmonicity solid-state-chemistry enthalpy
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Aug 7, 2023 - Python
University of Bath third year advanced practical chemistry teaching material - 2018
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Oct 30, 2018 - Jupyter Notebook
An interactive Python script that generates chemical compositional features and provides tools for filtering, sorting, and merging data.
high-throughput solid-state-chemistry chemical-formula featurizer materials-infomatics composition-data
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Oct 15, 2024 - Python
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
tga dsc kas dtg kinetic-modeling thermal-analysis solid-state-chemistry friedman ofw alim vyazovkin kinetic-compensation-effect master-plots
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Jun 5, 2024 - MATLAB
This repository is for a simple C++ console application that can read POSCAR files and print atomic distances between one atom and a selection of other atoms.
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Jan 28, 2021 - C++
Feature additions to CP2K-6.1
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May 12, 2020 - Fortran
LitMove (Lithium Movement) is an analysis code that maps Li-ions belonging to a structure to a defined reference structure and detects their movement (specifically from MD or NEB results), including to which tuple and cage the Li-ions belong. The aim is to study the diffusion pathways of Li-ions in a solid-state electrolyte.
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Nov 29, 2024 - Jupyter Notebook
A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.
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Dec 10, 2024 - Python
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