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@OpenFreeEnergy

Open Free Energy

README.md

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 226 35

  2. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 40 10

  3. ExampleNotebooks ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    Jupyter Notebook 56 10

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 40 16

  5. kartograf kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    Python 33 7

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 40 14

Repositories

Showing 10 of 44 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 226 MIT 35 343 (1 issue needs help) 30 Updated Dec 24, 2025
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 5 MIT 2 66 2 Updated Dec 23, 2025
  • feflow Public

    Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

    OpenFreeEnergy/feflow’s past year of commit activity
    Python 15 MIT 3 46 6 Updated Dec 23, 2025
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 10 114 (1 issue needs help) 23 Updated Dec 19, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 15 2 Updated Dec 19, 2025
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 12 MIT 1 25 6 Updated Dec 19, 2025
  • alchemiscale.org-deployment Public

    deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

    OpenFreeEnergy/alchemiscale.org-deployment’s past year of commit activity
    Dockerfile 0 MIT 0 5 1 Updated Dec 17, 2025
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    OpenFreeEnergy/alchemiscale’s past year of commit activity
    Python 32 10 70 (3 issues need help) 11 Updated Dec 17, 2025
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 40 MIT 14 60 6 Updated Dec 16, 2025
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 20 MIT 5 28 8 Updated Dec 12, 2025
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