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@OpenFreeEnergy

Open Free Energy

README.md

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 166 26

  2. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 36 10

  3. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 43 5

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 36 13

  5. kartograf kartograf Public

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

    Python 28 4

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 39 13

Repositories

Showing 10 of 41 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 166 MIT 26 214 27 Updated May 22, 2025
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 18 MIT 4 21 4 Updated May 22, 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 43 MIT 5 37 3 Updated May 20, 2025
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 36 MIT 10 88 (1 issue needs help) 18 Updated May 19, 2025
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 0 MIT 0 31 0 Updated May 16, 2025
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Jupyter Notebook 9 MIT 1 33 4 Updated May 15, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 13 2 Updated May 8, 2025
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 2 MIT 1 21 2 Updated May 7, 2025
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 28 MIT 4 13 3 Updated May 5, 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 Apr 30, 2025
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