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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 193 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 31

  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-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 22, 2026
  • smirnoff-plugins Public

    Plugins to enable using custom functional forms in SMIRNOFF based force fields

    openforcefield/smirnoff-plugins's past year of commit activity
    Python 11 MIT 8 3 3 Updated Sep 22, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs's past year of commit activity
    Jupyter Notebook 8 MIT 2 28 7 Updated Sep 22, 2026
  • yammbs-dataset-submission Public

    Input files and scripts for benchmarking OpenFF force fields with yammbs

    openforcefield/yammbs-dataset-submission's past year of commit activity
    Python 2 MIT 3 12 13 Updated Sep 22, 2026
  • openff-amber-ff-ports Public

    Data repository for distributing Amber force fields in the SMIRNOFF format

    openforcefield/openff-amber-ff-ports's past year of commit activity
    Python 3 CC-BY-4.0 1 0 0 Updated Sep 22, 2026
  • openff-packmol Public

    A Packmol wrapper using OpenFF objects

    openforcefield/openff-packmol's past year of commit activity
    Python 1 MIT 0 3 1 Updated Sep 22, 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 31 97 (8 issues need help) 6 Updated Sep 22, 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 19, 2026
  • 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) 7 Updated Sep 19, 2026
  • ccpbiosim-workshop Public

    Materials for the workshop during the 2025 CCPBioSim Training Week

    openforcefield/ccpbiosim-workshop's past year of commit activity
    Jupyter Notebook 10 MIT 4 0 0 Updated Sep 18, 2026
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