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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 417 108

  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 60 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
  • descent Public

    Optimize classical force field parameters against reference data

    openforcefield/descent's past year of commit activity
    Python 12 MIT 6 2 2 Updated Oct 9, 2026
  • openff-utilities Public

    A collection of miscellaneous utility functions used throughout the OpenFF stack

    openforcefield/openff-utilities's past year of commit activity
    Python 1 MIT 5 4 1 Updated Oct 9, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs's past year of commit activity
    Jupyter Notebook 8 MIT 3 28 7 Updated Oct 9, 2026
  • tyff Public

    Distributed simulation

    openforcefield/tyff's past year of commit activity
    Python 2 MIT 0 49 9 Updated Oct 9, 2026
  • tmos Public

    Python script to determine the oxidation state of a metal complex

    openforcefield/tmos's past year of commit activity
    Python 1 MIT 0 0 0 Updated Oct 9, 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 97 (8 issues need help) 6 Updated Oct 9, 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 9, 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 9, 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 9, 2026
  • openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    openforcefield/openff-forcefields's past year of commit activity
    Python 194 CC-BY-4.0 29 10 0 Updated Oct 8, 2026
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