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@OpenFreeEnergy

Open Free Energy

README.md

Open Free Energy

https://openfree.energy/

September 2026 Please take our survey about how we can improve our documentation!

We are working to empower users to get started faster and accomplish more with our software. We need your feedback to help us prioritize which of these improvements would make the greatest impact to the largest number of our users.

This survey is in three parts. Parts 2 (Installation) and 3 (LLMs) may not be relevant to all users. Completing all three sections should take no more than 15 minutes of your time. All questions are optional.

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 342 58

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 70 15

  3. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 45 13

  4. kartograf kartograf Public

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

    Python 40 7

  5. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 43 16

  6. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 45 15

Repositories

Showing 10 of 48 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe's past year of commit activity
    Python 342 MIT 58 421 (1 issue needs help) 45 Updated Oct 21, 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 70 MIT 15 43 6 Updated Oct 20, 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
    HCL 0 MIT 1 5 0 Updated Oct 20, 2026
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks's past year of commit activity
    Python 13 MIT 2 13 4 Updated Oct 20, 2026
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    OpenFreeEnergy/alchemiscale-fah's past year of commit activity
    Python 3 MIT 0 8 1 Updated Oct 20, 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 36 11 72 (5 issues need help) 17 Updated Oct 20, 2026
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io's past year of commit activity
    HTML 2 3 12 3 Updated Oct 20, 2026
  • openfe_analysis Public

    Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.

    OpenFreeEnergy/openfe_analysis's past year of commit activity
    Python 21 MIT 2 21 3 Updated Oct 19, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe's past year of commit activity
    Python 45 MIT 13 118 (1 issue needs help) 20 Updated Oct 17, 2026
  • exorcist Public

    Daemonless campaign-scale simulation orchestration

    OpenFreeEnergy/exorcist's past year of commit activity
    Python 2 MIT 2 14 2 Updated Oct 14, 2026
View all repositories