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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 388 103

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 181 26

  3. openff-bespokefit openff-bespokefit Public

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

    Python 75 13

  4. openff-interchange openff-interchange Public

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

    Python 92 25

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 58 21

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 40 7

Repositories

Showing 10 of 95 repositories
  • 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 28 2 Updated Apr 8, 2026
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    openforcefield/openff-evaluator’s past year of commit activity
    Python 58 MIT 21 58 (1 issue needs help) 11 Updated Apr 8, 2026
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 10 MIT 3 9 1 Updated Apr 8, 2026
  • openff-benchmark Public

    Comparison benchmarks between public force fields and Open Force Field Initiative force fields

    openforcefield/openff-benchmark’s past year of commit activity
    Python 9 MIT 2 25 6 Updated Apr 8, 2026
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 20 MIT 4 19 6 Updated Apr 8, 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 92 MIT 25 99 (8 issues need help) 10 Updated Apr 8, 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 14 1 Updated Apr 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 388 MIT 103 259 (1 issue needs help) 4 Updated Apr 7, 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 4 5 5 Updated Apr 7, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark’s past year of commit activity
    Python 8 MIT 3 1 3 Updated Apr 7, 2026
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