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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
README.md

To get started using OpenFF tools and force fields, go to https://docs.openforcefield.org

For information on our force field releases, go to https://openforcefield.org/force-fields/force-fields/

For information about the Open Force Field Consortium and Initiative, see https://openforcefield.org

For guidance on how to cite our software and force fields, see https://openforcefield.org/science/how-to-cite/

For general questions and high-level discussions, please chime in at https://github.com/orgs/openforcefield/discussions

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  1. openff-toolkit openff-toolkit Public

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    Python 414 106

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 192 28

  3. openff-bespokefit openff-bespokefit Public

    Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

    Python 86 15

  4. openff-interchange openff-interchange Public

    A project (and object) for storing, manipulating, and converting molecular mechanics data.

    Python 97 30

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 60 21

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 40 9

Repositories

Showing 10 of 98 repositories
  • openff-toolkit Public

    The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

    openforcefield/openff-toolkit's past year of commit activity
    Python 414 MIT 106 261 (1 issue needs help) 5 Updated Sep 17, 2026
  • qca-dataset-submission Public

    Data generation and submission scripts for the QCArchive ecosystem.

    openforcefield/qca-dataset-submission's past year of commit activity
    Jupyter Notebook 36 6 27 2 Updated Sep 17, 2026
  • openff-interchange Public

    A project (and object) for storing, manipulating, and converting molecular mechanics data.

    openforcefield/openff-interchange's past year of commit activity
    Python 97 MIT 30 97 (8 issues need help) 5 Updated Sep 17, 2026
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs's past year of commit activity
    Jupyter Notebook 0 MIT 2 15 1 Updated Sep 17, 2026
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit's past year of commit activity
    Python 27 MIT 8 46 7 Updated Sep 16, 2026
  • openff-nagl-models Public

    This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.

    openforcefield/openff-nagl-models's past year of commit activity
    Python 3 CC-BY-4.0 1 3 1 Updated Sep 16, 2026
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 0 41 5 Updated Sep 15, 2026
  • fitlib Public archive

    Fit force fields with PyTorch

    openforcefield/fitlib's past year of commit activity
    Python 0 MIT 0 0 0 Updated Sep 15, 2026
  • openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    openforcefield/openff-forcefields's past year of commit activity
    Python 192 CC-BY-4.0 28 10 0 Updated Sep 15, 2026
  • openff-units Public

    A common units module for the OpenFF software stack

    openforcefield/openff-units's past year of commit activity
    Python 10 MIT 3 7 3 Updated Sep 14, 2026
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