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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 335 95

  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 73 24

  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 34 5

Repositories

Showing 10 of 79 repositories
  • openff-pablo Public

    New, independent implementation of `Topology.from_pdb`

    openforcefield/openff-pablo’s past year of commit activity
    Python 5 MIT 1 29 7 Updated Mar 20, 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 54 4 Updated Mar 20, 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 1 Updated Mar 20, 2025
  • openforcefield.org Public

    Hugo website source for openforcefield.org

    openforcefield/openforcefield.org’s past year of commit activity
    JavaScript 7 14 19 3 Updated Mar 20, 2025
  • kubecustom Public

    Kubernetes assessment and combined control functions to handle multiple deployments.

    openforcefield/kubecustom’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 19, 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 18 42 (1 issue needs help) 10 Updated Mar 18, 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 48 (1 issue needs help) 6 Updated Mar 18, 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 335 MIT 95 233 (1 issue needs help) 5 Updated Mar 18, 2025
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 16 MIT 3 14 4 Updated Mar 18, 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 0 MIT 2 3 7 Updated Mar 18, 2025
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