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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 350 100

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 152 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 77 24

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 55 19

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 38 7

Repositories

Showing 10 of 80 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 16 1 Updated Jul 22, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 17 MIT 4 17 4 Updated Jul 21, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 2 22 6 Updated Jul 21, 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 77 MIT 24 90 (8 issues need help) 8 Updated Jul 21, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 8 MIT 2 31 8 Updated Jul 21, 2025
  • anything-goes Public

    A repo for anything users/developers find interesting and want to share

    openforcefield/anything-goes’s past year of commit activity
    Jupyter Notebook 9 MIT 2 1 0 Updated Jul 21, 2025
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark’s past year of commit activity
    Python 6 MIT 2 0 1 Updated Jul 18, 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 350 MIT 100 250 (1 issue needs help) 8 Updated Jul 18, 2025
  • 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 35 6 54 4 Updated Jul 18, 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 5 1 Updated Jul 17, 2025
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