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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 215 34

  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 55 9

  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 32 7

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 40 14

Repositories

Showing 10 of 44 repositories
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 5 MIT 2 64 2 Updated Nov 28, 2025
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 215 MIT 34 325 (1 issue needs help) 29 Updated Nov 27, 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 14 MIT 3 51 8 Updated Nov 26, 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) 13 Updated Nov 26, 2025
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 10 107 (1 issue needs help) 19 Updated Nov 26, 2025
  • alchemiscale-dashboard Public

    a user-facing dashboard for alchemiscale

    OpenFreeEnergy/alchemiscale-dashboard’s past year of commit activity
    1 MIT 0 0 0 Updated Nov 25, 2025
  • ExampleNotebooks Public

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

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 55 MIT 9 39 6 Updated Nov 24, 2025
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 40 MIT 16 44 0 Updated Nov 21, 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 0 Updated Nov 19, 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 Nov 10, 2025
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