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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
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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 359 100

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 160 26

  3. openff-bespokefit openff-bespokefit Public

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

    Python 70 10

  4. openff-interchange openff-interchange Public

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

    Python 79 25

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 20

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 39 7

Repositories

Showing 10 of 86 repositories
  • back-to-school-matt Public

    Cross-training

    openforcefield/back-to-school-matt’s past year of commit activity
    Python 0 MIT 0 4 1 Updated Oct 4, 2025
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    openforcefield/openff-docs’s past year of commit activity
    Jupyter Notebook 0 MIT 2 17 2 Updated Oct 5, 2025
  • 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 0 6 2 Updated Oct 3, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 17 MIT 4 18 6 Updated Oct 3, 2025
  • 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 359 MIT 100 255 (1 issue needs help) 4 Updated Oct 3, 2025
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    openforcefield/openff-evaluator’s past year of commit activity
    Python 56 MIT 20 53 (1 issue needs help) 8 Updated Oct 3, 2025
  • 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 1 MIT 0 7 1 Updated Oct 3, 2025
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 27 MIT 6 42 5 Updated Oct 2, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 9 MIT 2 31 8 Updated Oct 2, 2025
  • 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 79 MIT 25 105 (8 issues need help) 12 Updated Oct 2, 2025
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