Skip to content
@openforcefield

Open Force Field Initiative

An open source, open science, and open data approach to better force fields
README.md

Pinned Loading

  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 376 100

  2. openff-forcefields openff-forcefields Public

    Force fields produced by the Open Force Field Initiative

    Python 174 26

  3. openff-bespokefit openff-bespokefit Public

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

    Python 71 10

  4. openff-interchange openff-interchange Public

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

    Python 85 25

  5. openff-evaluator openff-evaluator Public

    A physical property evaluation toolkit from the Open Forcefield Consortium.

    Python 58 21

  6. openff-recharge openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    Python 39 7

Repositories

Showing 10 of 89 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 17 1 Updated Jan 4, 2026
  • back-to-school-jen Public

    Jen's project on fitting bonds and angles with SMEE

    openforcefield/back-to-school-jen’s past year of commit activity
    Python 2 MIT 0 9 4 Updated Jan 4, 2026
  • openff-nagl Public

    OpenFF NAGL

    openforcefield/openff-nagl’s past year of commit activity
    Python 19 MIT 4 19 8 Updated Jan 3, 2026
  • 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 85 MIT 25 102 (8 issues need help) 7 Updated Jan 3, 2026
  • openff-units Public

    A common units module for the OpenFF software stack

    openforcefield/openff-units’s past year of commit activity
    Python 9 MIT 4 5 5 Updated Jan 2, 2026
  • 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 376 MIT 100 252 (1 issue needs help) 3 Updated Jan 2, 2026
  • yammbs Public

    Internal tool for benchmarking force fields

    openforcefield/yammbs’s past year of commit activity
    Jupyter Notebook 6 MIT 2 29 8 Updated Jan 2, 2026
  • 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 29 2 Updated Jan 2, 2026
  • smirnoff-plugins Public

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

    openforcefield/smirnoff-plugins’s past year of commit activity
    Python 11 MIT 8 3 2 Updated Jan 2, 2026
  • openff-recharge Public

    An automated framework for generating optimized partial charges for molecules

    openforcefield/openff-recharge’s past year of commit activity
    Python 39 MIT 7 4 1 Updated Jan 2, 2026
View all repositories