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@openforcefield Open Force Field Initiative

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    98 repositories

    • openff-docs

      Public
      Documentation for the Open Force Field ecosystem
      Jupyter Notebook
      •
      MIT License
      •2•0•15•1•Updated Sep 20, 2026Sep 20, 2026

    • qca-dataset-submission

      Public
      Data generation and submission scripts for the QCArchive ecosystem.
      Jupyter Notebook
      •
      Other
      •6•36•27•2•Updated Sep 18, 2026Sep 18, 2026

    • openff-toolkit

      Public
      The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-fo…
      molecular-dynamicsopenmmamber
      molecular-dynamicsopenmmamberforce-fieldsmolecular-mechanicsforcefieldchemical-environment-perceptionsmirnoff-force-fieldnsf-grant-che-1738979forcefield-parameterization
      Python
      •
      MIT License
      •106•414•261•7•Updated Sep 18, 2026Sep 18, 2026

    • ccpbiosim-workshop

      Public
      Materials for the workshop during the 2025 CCPBioSim Training Week
      Jupyter Notebook
      •
      MIT License
      •4•10•0•0•Updated Sep 18, 2026Sep 18, 2026

    • proteinbenchmark

      Public
      Benchmarks for OpenFF protein force fields
      Python
      •
      MIT License
      •4•10•0•2•Updated Sep 17, 2026Sep 17, 2026

    • openff-nagl

      Public
      OpenFF NAGL
      Python
      •
      MIT License
      •8•22•19•6•Updated Sep 17, 2026Sep 17, 2026

    • openff-interchange

      Public
      A project (and object) for storing, manipulating, and converting molecular mechanics data.
      openmminteroperabilitymolecular-simulation
      openmminteroperabilitymolecular-simulationlammpsgromacsamberforcefield
      Python
      •
      MIT License
      •31•97•97•6•Updated Sep 17, 2026Sep 17, 2026

    • openff-qcsubmit

      Public
      Automated tools for submitting molecules to QCFractal
      Python
      •
      MIT License
      •8•27•46•7•Updated Sep 16, 2026Sep 16, 2026

    • 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.
      Python
      •
      Creative Commons Attribution 4.0 International
      •1•3•3•1•Updated Sep 16, 2026Sep 16, 2026

    • tyff

      Public
      Distributed simulation
      Python
      •
      MIT License
      •0•2•41•5•Updated Sep 15, 2026Sep 15, 2026

    • fitlib

      Public archive
      Fit force fields with PyTorch
      Python
      •
      MIT License
      •0•0•0•0•Updated Sep 15, 2026Sep 15, 2026

    • openff-forcefields

      Public
      Force fields produced by the Open Force Field Initiative
      Python
      •
      Creative Commons Attribution 4.0 International
      •28•193•10•0•Updated Sep 15, 2026Sep 15, 2026

    • openff-units

      Public
      A common units module for the OpenFF software stack
      Python
      •
      MIT License
      •3•10•7•3•Updated Sep 14, 2026Sep 14, 2026

    • smirnoff-plugins

      Public
      Plugins to enable using custom functional forms in SMIRNOFF based force fields
      Python
      •
      MIT License
      •8•11•3•3•Updated Sep 14, 2026Sep 14, 2026

    • yammbs

      Public
      Internal tool for benchmarking force fields
      force-fieldsmolecular-modeling
      force-fieldsmolecular-modeling
      Jupyter Notebook
      •
      MIT License
      •2•8•28•7•Updated Sep 14, 2026Sep 14, 2026

    • openff-packmol

      Public
      A Packmol wrapper using OpenFF objects
      Python
      •
      MIT License
      •0•1•3•1•Updated Sep 14, 2026Sep 14, 2026

    • yammbs-dataset-submission

      Public
      Input files and scripts for benchmarking OpenFF force fields with yammbs
      Python
      •
      MIT License
      •3•2•12•13•Updated Sep 14, 2026Sep 14, 2026

    • openff-amber-ff-ports

      Public
      Data repository for distributing Amber force fields in the SMIRNOFF format
      Python
      •
      Creative Commons Attribution 4.0 International
      •1•3•0•0•Updated Sep 14, 2026Sep 14, 2026

    • openff-evaluator

      Public
      A physical property evaluation toolkit from the Open Forcefield Consortium.
      validationopenmmassessment
      validationopenmmassessmentforce-fieldphysical-propertiesforcefieldopenforcefieldthermoml
      Python
      •
      MIT License
      •21•60•53•8•Updated Sep 11, 2026Sep 11, 2026

    • status

      Public
      Assorted maintenance tools within the Open Force Field software stack
      Shell
      •
      MIT License
      •3•10•9•2•Updated Sep 11, 2026Sep 11, 2026

    • openff-bespokefit

      Public
      Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
      Python
      •
      MIT License
      •15•86•54•5•Updated Sep 10, 2026Sep 10, 2026

    • openforcefield.org

      Public
      Hugo website source for openforcefield.org
      websitehugokube
      websitehugokubeopenforcefield
      JavaScript
      •15•8•16•0•Updated Sep 2, 2026Sep 2, 2026

    • openff-utilities

      Public
      A collection of miscellaneous utility functions used throughout the OpenFF stack
      Python
      •
      MIT License
      •3•1•4•1•Updated Sep 2, 2026Sep 2, 2026

    • descent

      Public
      Optimize classical force field parameters against reference data
      Python
      •
      MIT License
      •6•12•2•0•Updated Sep 1, 2026Sep 1, 2026

    • alchemical-benchmark-resources

      Public
      Resource for OpenFF staff to Run Alchemical Calculations for Force Field Benchmarking
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Aug 25, 2026Aug 25, 2026

    • smee

      Public
      Differentiably evaluate energies using SMIRNOFF force fields
      Python
      •
      MIT License
      •8•20•7•5•Updated Aug 19, 2026Aug 19, 2026

    • openff-recharge

      Public
      An automated framework for generating optimized partial charges for molecules
      Python
      •
      MIT License
      •9•40•6•2•Updated Aug 10, 2026Aug 10, 2026

    • openff-fragmenter

      Public
      Fragment molecules for quantum mechanics torsion scans
      force-fieldforcefieldnsf-grant-che-1738979
      force-fieldforcefieldnsf-grant-che-1738979forcefield-parameterization
      Python
      •
      MIT License
      •15•49•7•0•Updated Aug 1, 2026Aug 1, 2026

    • openff-sphinx-theme

      Public
      A material-based, responsive theme inspired by mkdocs-material
      Sass
      •
      Other
      •2•3•6•5•Updated Jul 29, 2026Jul 29, 2026

    • proteinbenchmark-nrp

      Public
      Python
      •
      MIT License
      •0•0•0•1•Updated Jul 22, 2026Jul 22, 2026
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