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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 248 39

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 62 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 35 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 45 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 248 MIT 39 347 (1 issue needs help) 32 Updated Feb 8, 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 6, 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 6, 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 62 MIT 12 42 6 Updated Feb 6, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 12 114 (1 issue needs help) 28 Updated Feb 6, 2026
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 15 MIT 1 31 8 Updated Feb 6, 2026
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 35 MIT 7 28 3 Updated Feb 6, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Python 10 MIT 1 50 2 Updated Feb 6, 2026
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    OpenFreeEnergy/alchemiscale-fah’s past year of commit activity
    Python 2 MIT 0 8 0 Updated Feb 5, 2026
  • 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 33 10 69 (3 issues need help) 17 Updated Feb 4, 2026
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