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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 358 100

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 158 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
  • 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 Sep 18, 2025
  • review-protein-benchmark-datasets Public
    openforcefield/review-protein-benchmark-datasets’s past year of commit activity
    TeX 1 CC-BY-4.0 0 1 0 Updated Sep 17, 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 25 103 (8 issues need help) 12 Updated Sep 17, 2025
  • openff-amber-ff-ports Public

    Data repository for distributing Amber force fields in the SMIRNOFF format

    openforcefield/openff-amber-ff-ports’s past year of commit activity
    Python 3 CC-BY-4.0 1 0 1 Updated Sep 17, 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 3 Updated Sep 17, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 2 21 5 Updated Sep 17, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 17 MIT 4 19 5 Updated Sep 17, 2025
  • back-to-school-josh Public
    openforcefield/back-to-school-josh’s past year of commit activity
    Python 0 MIT 0 5 1 Updated Sep 17, 2025
  • 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 1 MIT 3 8 3 Updated Sep 16, 2025
  • 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 Sep 16, 2025
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