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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 338 97

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 148 24

  3. openff-bespokefit openff-bespokefit Public

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

    Python 66 10

  4. openff-interchange openff-interchange Public

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

    Python 75 24

  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 35 5

Repositories

Showing 10 of 80 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 15 2 Updated Apr 17, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 2 18 3 Updated Apr 16, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 8 MIT 2 30 8 Updated Apr 16, 2025
  • 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 2 1 Updated Apr 16, 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 24 82 (7 issues need help) 7 Updated Apr 15, 2025
  • openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    openforcefield/openff-recharge’s past year of commit activity
    Python 35 MIT 5 4 4 Updated Apr 15, 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 2 2 2 Updated Apr 15, 2025
  • openff-qcsubmit Public

    Automated tools for submitting molecules to QCFractal

    openforcefield/openff-qcsubmit’s past year of commit activity
    Python 27 MIT 4 40 5 Updated Apr 15, 2025
  • standards Public

    A repository of the standards employed across the Open Force Field Consortium.

    openforcefield/standards’s past year of commit activity
    Python 1 MIT 3 22 4 Updated Apr 15, 2025
  • openff-bespokefit Public

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

    openforcefield/openff-bespokefit’s past year of commit activity
    Python 66 MIT 10 50 (1 issue needs help) 6 Updated Apr 15, 2025
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