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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 252 41

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 64 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 37 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 41 16

Repositories

Showing 10 of 45 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 252 MIT 41 352 (1 issue needs help) 33 Updated Feb 14, 2026
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 37 MIT 7 21 6 Updated Feb 14, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Python 11 MIT 1 48 5 Updated Feb 13, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 12 111 (1 issue needs help) 28 Updated Feb 13, 2026
  • performance_benchmarks Public

    Performance benchmarks for OpenFE Protocols

    OpenFreeEnergy/performance_benchmarks’s past year of commit activity
    Jupyter Notebook 1 MIT 0 3 0 Updated Feb 12, 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 7 Updated Feb 12, 2026
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 15 MIT 1 31 8 Updated Feb 12, 2026
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 15 2 Updated Feb 11, 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 0 Updated Feb 10, 2026
  • openfe-demo Public

    A short demo showing basic OpenFE functionality.

    OpenFreeEnergy/openfe-demo’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Feb 10, 2026
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