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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 259 41

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 64 13

  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 259 MIT 41 353 (1 issue needs help) 36 Updated Mar 13, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 12 117 (1 issue needs help) 24 Updated Mar 13, 2026
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 1 9 2 Updated Mar 13, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Python 11 MIT 1 48 4 Updated Mar 12, 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 0 5 0 Updated Mar 10, 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 4 Updated Mar 10, 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 68 (4 issues need help) 16 Updated Mar 10, 2026
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 4 MIT 1 25 2 Updated Mar 10, 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 64 MIT 13 43 7 Updated Mar 9, 2026
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