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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 412 106

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 191 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-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 9, 2026
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl's past year of commit activity
    Python 22 MIT 8 23 7 Updated Sep 9, 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 1 Updated Sep 8, 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 412 MIT 106 259 (1 issue needs help) 6 Updated Sep 8, 2026
  • openff-bespokefit Public

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

    openforcefield/openff-bespokefit's past year of commit activity
    Python 86 MIT 15 55 (1 issue needs help) 6 Updated Sep 8, 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 8, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark's past year of commit activity
    Python 10 MIT 4 0 2 Updated Sep 8, 2026
  • dimsim Public

    Distributed simulation

    openforcefield/dimsim's past year of commit activity
    Python 2 MIT 0 35 4 Updated Sep 8, 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 8 4 Updated Sep 8, 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 7, 2026
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