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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 Oct 18, 2026Oct 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
      •108•418•260•4•Updated Oct 16, 2026Oct 16, 2026

    • openff-bespokefit

      Public
      Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
      Python
      •
      MIT License
      •15•86•54•6•Updated Oct 16, 2026Oct 16, 2026

    • tyff

      Public
      Distributed simulation
      Python
      •
      MIT License
      •1•2•52•7•Updated Oct 16, 2026Oct 16, 2026

    • qca-dataset-submission

      Public
      Data generation and submission scripts for the QCArchive ecosystem.
      Jupyter Notebook
      •
      Other
      •6•36•27•2•Updated Oct 16, 2026Oct 16, 2026

    • proteinbenchmark

      Public
      Benchmarks for OpenFF protein force fields
      Python
      •
      MIT License
      •4•11•0•3•Updated Oct 15, 2026Oct 15, 2026

    • yammbs

      Public
      Internal tool for benchmarking force fields
      force-fieldsmolecular-modeling
      force-fieldsmolecular-modeling
      Jupyter Notebook
      •
      MIT License
      •3•8•29•8•Updated Oct 15, 2026Oct 15, 2026

    • openff-evaluator

      Public
      A physical property evaluation toolkit from the Open Forcefield Consortium.
      validationopenmmassessment
      validationopenmmassessmentforce-fieldphysical-propertiesforcefieldopenforcefieldthermoml
      Python
      •
      MIT License
      •22•61•53•8•Updated Oct 13, 2026Oct 13, 2026

    • openff-packmol

      Public
      A Packmol wrapper using OpenFF objects
      Python
      •
      MIT License
      •0•1•4•1•Updated Oct 13, 2026Oct 13, 2026

    • descent

      Public
      Optimize classical force field parameters against reference data
      Python
      •
      MIT License
      •6•12•2•0•Updated Oct 13, 2026Oct 13, 2026

    • smirnoff-plugins

      Public
      Plugins to enable using custom functional forms in SMIRNOFF based force fields
      Python
      •
      MIT License
      •8•11•3•2•Updated Oct 12, 2026Oct 12, 2026

    • yammbs-dataset-submission

      Public
      Input files and scripts for benchmarking OpenFF force fields with yammbs
      Python
      •
      MIT License
      •3•2•13•15•Updated Oct 12, 2026Oct 12, 2026

    • openff-amber-ff-ports

      Public
      Data repository for distributing Amber force fields in the SMIRNOFF format
      Python
      •
      Creative Commons Attribution 4.0 International
      •2•3•0•0•Updated Oct 12, 2026Oct 12, 2026

    • openff-interchange

      Public
      A project (and object) for storing, manipulating, and converting molecular mechanics data.
      openmminteroperabilitymolecular-simulation
      openmminteroperabilitymolecular-simulationlammpsgromacsamberforcefield
      Python
      •
      MIT License
      •32•97•97•6•Updated Oct 12, 2026Oct 12, 2026

    • openff-utilities

      Public
      A collection of miscellaneous utility functions used throughout the OpenFF stack
      Python
      •
      MIT License
      •5•1•4•1•Updated Oct 9, 2026Oct 9, 2026

    • tmos

      Public
      Python script to determine the oxidation state of a metal complex
      Python
      •
      MIT License
      •0•1•0•0•Updated Oct 9, 2026Oct 9, 2026

    • openff-units

      Public
      A common units module for the OpenFF software stack
      Python
      •
      MIT License
      •4•10•7•3•Updated Oct 9, 2026Oct 9, 2026

    • openff-forcefields

      Public
      Force fields produced by the Open Force Field Initiative
      Python
      •
      Creative Commons Attribution 4.0 International
      •29•194•10•0•Updated Oct 8, 2026Oct 8, 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
      •2•3•3•1•Updated Oct 6, 2026Oct 6, 2026

    • openff-qcsubmit

      Public
      Automated tools for submitting molecules to QCFractal
      Python
      •
      MIT License
      •8•27•45•5•Updated Oct 6, 2026Oct 6, 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 Oct 6, 2026Oct 6, 2026

    • openff-recharge

      Public
      An automated framework for generating optimized partial charges for molecules
      Python
      •
      MIT License
      •9•40•6•2•Updated Oct 5, 2026Oct 5, 2026

    • openff-pablo

      Public
      New implementation of `Topology.from_pdb`
      Python
      •
      MIT License
      •2•12•35•8•Updated Oct 5, 2026Oct 5, 2026

    • 2023-workshop-vignettes

      Public
      Point-in-time demonstrations of OpenFF capabilities in 2023
      Jupyter Notebook
      •0•4•0•0•Updated Oct 5, 2026Oct 5, 2026

    • smee

      Public
      Differentiably evaluate energies using SMIRNOFF force fields
      Python
      •
      MIT License
      •8•20•6•6•Updated Oct 5, 2026Oct 5, 2026

    • kubecustom

      Public
      Kubernetes assessment and combined control functions to handle multiple deployments.
      kubernetes-python-client
      kubernetes-python-client
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 1, 2026Oct 1, 2026

    • openff-nagl

      Public
      OpenFF NAGL
      Python
      •
      MIT License
      •9•22•20•6•Updated Sep 24, 2026Sep 24, 2026

    • ccpbiosim-workshop

      Public
      Materials for the workshop during the 2025 CCPBioSim Training Week
      Jupyter Notebook
      •
      MIT License
      •5•10•0•0•Updated Sep 24, 2026Sep 24, 2026

    • fitlib

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