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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 322 93

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 141 24

  3. openff-bespokefit openff-bespokefit Public

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

    Python 62 9

  4. openff-interchange openff-interchange Public

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

    Python 71 23

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 18

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 32 4

Repositories

Showing 10 of 75 repositories
  • 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 71 MIT 23 77 (6 issues need help) 13 Updated Jan 10, 2025
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 11 2 Updated Jan 10, 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 33 6 49 5 Updated Jan 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 15 6 Updated Jan 10, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 14 MIT 2 9 5 Updated Jan 9, 2025
  • status Public

    Assorted maintenance tools within the Open Force Field software stack

    openforcefield/status’s past year of commit activity
    Shell 8 MIT 3 5 2 Updated Jan 7, 2025
  • openff-models Public archive

    Helper classes for Pydantic compatibility in the OpenFF stack

    openforcefield/openff-models’s past year of commit activity
    Python 3 MIT 2 6 3 Updated Jan 7, 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 322 MIT 93 226 (1 issue needs help) 8 Updated Jan 7, 2025
  • openff-fragmenter Public

    Fragment molecules for quantum mechanics torsion scans

    openforcefield/openff-fragmenter’s past year of commit activity
    Python 42 MIT 13 6 3 Updated Jan 7, 2025
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 26 MIT 4 35 5 Updated Jan 7, 2025
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