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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 242 35

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 58 11

  3. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 40 10

  4. kartograf kartograf Public

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

    Python 33 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 44 repositories
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 33 MIT 7 26 3 Updated Jan 13, 2026
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 242 MIT 35 347 (1 issue needs help) 31 Updated Jan 13, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 10 119 (1 issue needs help) 26 Updated Jan 13, 2026
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 41 MIT 14 60 8 Updated Jan 13, 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 32 10 69 (3 issues need help) 15 Updated Jan 12, 2026
  • alchemiscale.org-site Public

    source files and deployment automation for the alchemiscale.org static site

    OpenFreeEnergy/alchemiscale.org-site’s past year of commit activity
    CSS 0 0 1 1 Updated Jan 11, 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 58 MIT 11 39 6 Updated Jan 10, 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 28 6 Updated Jan 9, 2026
  • 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 15 MIT 3 46 6 Updated Jan 7, 2026
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 5 MIT 2 66 2 Updated Jan 5, 2026
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