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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 337 56

  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 39 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 16

Repositories

Showing 10 of 48 repositories
  • 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 2 Updated Sep 25, 2026
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe's past year of commit activity
    Python 337 MIT 56 399 (1 issue needs help) 38 Updated Sep 25, 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 40 7 Updated Sep 25, 2026
  • openfe-ccpbiosim-tutorial Public

    OpenFE tutorial for the 2026 CCPBiosim training week

    OpenFreeEnergy/openfe-ccpbiosim-tutorial's past year of commit activity
    Jupyter Notebook 0 MIT 1 0 0 Updated Sep 25, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe's past year of commit activity
    Python 45 MIT 13 117 (1 issue needs help) 19 Updated Sep 24, 2026
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor's past year of commit activity
    Jupyter Notebook 24 MIT 5 29 9 Updated Sep 24, 2026
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs's past year of commit activity
    Python 4 MIT 1 26 4 Updated Sep 24, 2026
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus's past year of commit activity
    Python 5 MIT 3 48 5 Updated Sep 23, 2026
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar's past year of commit activity
    Python 43 MIT 16 37 4 Updated Sep 22, 2026
  • exorcist Public

    Daemonless campaign-scale simulation orchestration

    OpenFreeEnergy/exorcist's past year of commit activity
    Python 2 MIT 1 15 3 Updated Sep 18, 2026
View all repositories

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