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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 376 100

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 174 26

  3. openff-bespokefit openff-bespokefit Public

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

    Python 71 10

  4. openff-interchange openff-interchange Public

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

    Python 85 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 39 7

Repositories

Showing 10 of 90 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 17 1 Updated Jan 10, 2026
  • openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    openforcefield/openff-forcefields’s past year of commit activity
    Python 174 CC-BY-4.0 26 8 1 Updated Jan 9, 2026
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 19 MIT 4 18 7 Updated Jan 9, 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 7 2 Updated Jan 9, 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 85 MIT 25 99 (8 issues need help) 7 Updated Jan 9, 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 29 1 Updated Jan 8, 2026
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 9 MIT 3 7 0 Updated Jan 8, 2026
  • tmos Public

    Python script to determine the oxidation state of a metal complex

    openforcefield/tmos’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 8, 2026
  • 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 376 MIT 100 253 (1 issue needs help) 4 Updated Jan 8, 2026
  • openff-units Public

    A common units module for the OpenFF software stack

    openforcefield/openff-units’s past year of commit activity
    Python 9 MIT 4 5 4 Updated Jan 7, 2026
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