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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 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 339 97

  2. openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 148 24

  3. openff-bespokefit Public

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

    Python 66 10

  4. openff-interchange Public

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

    Python 75 24

  5. openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 19

  6. openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 36 5

Repositories

Showing 10 of 80 repositories
  • qca-dataset-submission Public

    Data generation and submission scripts for the QCArchive ecosystem.

    Jupyter Notebook 35 6 53 4 Updated Apr 23, 2025
  • openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 56 MIT 19 39 (1 issue needs help) 9 Updated Apr 23, 2025
  • openff-units Public

    A common units module for the OpenFF software stack

    Python 9 MIT 3 3 2 Updated Apr 23, 2025
  • openff-interchange Public

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

    Python 75 MIT 24 82 (7 issues need help) 9 Updated Apr 23, 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

    Python 339 MIT 97 232 (1 issue needs help) 5 Updated Apr 23, 2025
  • yammbs-dataset-submission Public

    Input files and scripts for benchmarking OpenFF force fields with yammbs

    Python 1 MIT 3 2 3 Updated Apr 23, 2025
  • openff-docs Public

    Documentation for the Open Force Field ecosystem

    Jupyter Notebook 0 MIT 2 15 2 Updated Apr 23, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    Jupyter Notebook 4 MIT 2 19 4 Updated Apr 22, 2025
  • openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 36 MIT 5 4 4 Updated Apr 22, 2025
  • smirnoff-plugins Public

    Plugins to enable using custom functional forms in SMIRNOFF based force fields

    Python 9 MIT 7 2 2 Updated Apr 22, 2025
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