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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 246 38

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 59 12

  3. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 40 12

  4. kartograf kartograf Public

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

    Python 34 7

  5. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 41 14

  6. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 40 16

Repositories

Showing 10 of 44 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 246 MIT 38 351 (1 issue needs help) 29 Updated Feb 2, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 12 117 (1 issue needs help) 29 Updated Feb 2, 2026
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 14 MIT 1 28 12 Updated Feb 2, 2026
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 41 MIT 14 52 8 Updated Jan 30, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Python 10 MIT 1 55 2 Updated Jan 30, 2026
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 15 2 Updated Jan 28, 2026
  • 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 27 10 Updated Jan 28, 2026
  • 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 16 MIT 3 46 6 Updated Jan 27, 2026
  • ExampleNotebooks Public

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

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 59 MIT 12 39 4 Updated Jan 26, 2026
  • 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 Jan 23, 2026
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