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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 328 54

  2. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 69 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 42 16

  6. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 45 16

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