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@OpenFreeEnergy

Open Free Energy

README.md

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 236 35

  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 57 10

  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 33 7

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 40 14

Repositories

Showing 10 of 44 repositories
  • ExampleNotebooks Public

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

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 57 MIT 10 39 7 Updated Jan 6, 2026
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 236 MIT 35 345 (1 issue needs help) 37 Updated Jan 6, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 40 MIT 10 114 (1 issue needs help) 23 Updated Jan 6, 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 8 Updated Jan 5, 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 0 Updated Jan 5, 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
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 4 MIT 1 23 3 Updated Jan 5, 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 7 Updated Jan 5, 2026
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 40 MIT 14 60 7 Updated Jan 5, 2026
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 15 2 Updated Jan 5, 2026
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