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@OpenFreeEnergy

Open Free Energy

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  1. openfe Public

    The Open Free Energy toolkit

    Python 153 24

  2. gufe Public

    grand unified free energy by OpenFE

    Python 35 10

  3. ExampleNotebooks Public

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

    Jupyter Notebook 41 5

  4. Lomap Public

    Alchemical mutation scoring map

    Python 33 11

  5. kartograf Public

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

    Python 26 4

  6. cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 13

Repositories

Showing 10 of 41 repositories
  • openfe Public

    The Open Free Energy toolkit

    Python 153 MIT 24 207 27 Updated Mar 2, 2025
  • gufe Public

    grand unified free energy by OpenFE

    Python 35 MIT 10 88 (1 issue needs help) 15 Updated Mar 1, 2025
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    Python 26 8 66 (3 issues need help) 10 Updated Feb 28, 2025
  • Lomap Public

    Alchemical mutation scoring map

    Python 33 MIT 11 13 0 Updated Feb 27, 2025
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    Jupyter Notebook 16 MIT 4 20 4 Updated Feb 27, 2025
  • openfreeenergy.github.io Public
    HTML 1 3 12 2 Updated Feb 27, 2025
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    Python 2 MIT 0 8 0 Updated Feb 27, 2025
  • alchemiscale.org-deployment Public

    deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

    Dockerfile 0 MIT 0 6 1 Updated Feb 27, 2025
  • ExampleNotebooks Public

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

    Jupyter Notebook 41 MIT 5 38 4 Updated Feb 25, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    Python 13 MIT 19 19 2 Updated Feb 25, 2025
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