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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 344 99

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 151 24

  3. openff-bespokefit openff-bespokefit Public

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

    Python 69 10

  4. openff-interchange openff-interchange Public

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

    Python 75 25

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 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
  • 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 57 3 Updated Jun 10, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 8 MIT 2 35 8 Updated Jun 10, 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 Jun 10, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 2 22 7 Updated Jun 9, 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 75 MIT 25 91 (8 issues need help) 10 Updated Jun 9, 2025
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 27 MIT 4 42 5 Updated Jun 9, 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 19 45 (1 issue needs help) 9 Updated Jun 5, 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 344 MIT 99 242 (1 issue needs help) 7 Updated Jun 5, 2025
  • 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 2 2 Updated Jun 3, 2025
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 9 MIT 3 6 0 Updated May 29, 2025
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