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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 337 96

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 147 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 74 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 79 repositories
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 20 1 Updated Apr 4, 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 2 2 Updated Apr 4, 2025
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 8 MIT 1 29 8 Updated Apr 4, 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 42 (1 issue needs help) 10 Updated Apr 3, 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 74 MIT 24 79 (7 issues need help) 8 Updated Apr 3, 2025
  • openff-nagl-models Public

    This repository contains NAGL models released by the Open Force Field Initiative. They are intended to be used by OpenFF NAGL.

    openforcefield/openff-nagl-models’s past year of commit activity
    Python 3 CC-BY-4.0 0 5 1 Updated Apr 3, 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 3, 2025
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 4 MIT 2 10 3 Updated Apr 3, 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 0 Updated Apr 1, 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 35 6 53 3 Updated Mar 31, 2025
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