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@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
README.md

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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 379 101

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 175 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 86 24

  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 39 7

Repositories

Showing 10 of 92 repositories
  • 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 Jan 30, 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 14 0 Updated Jan 30, 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 35 6 31 2 Updated Jan 30, 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 17 1 Updated Jan 30, 2026
  • descent Public

    Optimize classical force field parameters against reference data

    openforcefield/descent’s past year of commit activity
    Python 8 MIT 5 1 5 Updated Jan 29, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 6 MIT 2 19 6 Updated Jan 29, 2026
  • openff-packmol Public

    A Packmol wrapper using OpenFF objects

    openforcefield/openff-packmol’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 29, 2026
  • proteinbenchmark Public

    Benchmarks for OpenFF protein force fields

    openforcefield/proteinbenchmark’s past year of commit activity
    Python 7 MIT 3 1 2 Updated Jan 28, 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 3 0 Updated Jan 28, 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 86 MIT 24 96 (8 issues need help) 8 Updated Jan 28, 2026
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