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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 418 109

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 195 29

  3. openff-bespokefit openff-bespokefit Public

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

    Python 86 16

  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-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl's past year of commit activity
    Python 22 MIT 9 24 7 Updated Oct 30, 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 418 MIT 109 262 (1 issue needs help) 4 Updated Oct 30, 2026
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 1 47 4 Updated Oct 30, 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 30, 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 32 101 (8 issues need help) 7 Updated Oct 29, 2026
  • openff-sphinx-theme Public

    A material-based, responsive theme inspired by mkdocs-material

    openforcefield/openff-sphinx-theme's past year of commit activity
    Sass 3 2 6 6 Updated Oct 29, 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 13 16 Updated Oct 29, 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 2 3 2 Updated Oct 28, 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 28, 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 7 3 Updated Oct 28, 2026
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