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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 418 108

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 194 29

  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 32

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 61 22

  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 418 MIT 108 263 (1 issue needs help) 7 Updated Oct 15, 2026
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 1 53 7 Updated Oct 15, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs's past year of commit activity
    Jupyter Notebook 8 MIT 3 29 8 Updated Oct 15, 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 Oct 15, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark's past year of commit activity
    Python 11 MIT 4 0 3 Updated Oct 14, 2026
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    openforcefield/openff-evaluator's past year of commit activity
    Python 61 MIT 22 53 (1 issue needs help) 8 Updated Oct 13, 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 Oct 13, 2026
  • openff-packmol Public

    A Packmol wrapper using OpenFF objects

    openforcefield/openff-packmol's past year of commit activity
    Python 1 MIT 0 4 1 Updated Oct 13, 2026
  • descent Public

    Optimize classical force field parameters against reference data

    openforcefield/descent's past year of commit activity
    Python 12 MIT 6 2 0 Updated Oct 13, 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 2 Updated Oct 12, 2026
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