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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 262 41

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 65 14

  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 38 7

  5. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 42 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 262 MIT 41 355 (1 issue needs help) 38 Updated Mar 19, 2026
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 41 MIT 16 44 2 Updated Mar 19, 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 34 10 69 (5 issues need help) 17 Updated Mar 19, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Python 11 MIT 2 50 7 Updated Mar 19, 2026
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 1 9 4 Updated Mar 19, 2026
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 38 MIT 7 19 5 Updated Mar 18, 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) 24 Updated Mar 18, 2026
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 5 MIT 3 68 5 Updated Mar 17, 2026
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 13 2 Updated Mar 12, 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 1 5 1 Updated Mar 11, 2026
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