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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 389 103

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 182 27

  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
  • 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 2 Updated Apr 19, 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 25 103 (8 issues need help) 12 Updated Apr 17, 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 4 4 1 Updated Apr 17, 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 5 11 Updated Apr 17, 2026
  • dimsim Public

    Distributed simulation

    openforcefield/dimsim’s past year of commit activity
    Python 1 MIT 0 30 3 Updated Apr 16, 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 Apr 16, 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 28 2 Updated Apr 16, 2026
  • kubecustom Public

    Kubernetes assessment and combined control functions to handle multiple deployments.

    openforcefield/kubecustom’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Apr 16, 2026
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 15 19 0 Updated Apr 16, 2026
  • back-to-school-jen Public

    Jen's project on fitting bonds and angles with SMEE

    openforcefield/back-to-school-jen’s past year of commit activity
    Python 2 MIT 0 4 0 Updated Apr 16, 2026
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