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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 383 102

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 180 26

  3. openff-bespokefit openff-bespokefit Public

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

    Python 72 12

  4. openff-interchange openff-interchange Public

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

    Python 88 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 94 repositories
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 15 22 3 Updated Mar 2, 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 88 MIT 25 98 (8 issues need help) 10 Updated Mar 2, 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 11 1 Updated Mar 2, 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) 12 Updated Mar 2, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark’s past year of commit activity
    Python 7 MIT 3 1 2 Updated Feb 27, 2026
  • dimsim Public

    Distributed simulation

    openforcefield/dimsim’s past year of commit activity
    Python 1 MIT 0 27 2 Updated Feb 27, 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 12 8 Updated Feb 27, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 6 MIT 2 24 6 Updated Feb 26, 2026
  • 2026-virtual-workshops Public
    openforcefield/2026-virtual-workshops’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 1 Updated Feb 26, 2026
  • .github Public
    openforcefield/.github’s past year of commit activity
    0 1 0 0 Updated Feb 25, 2026
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