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    95 repositories

    • dimsim

      Public
      Distributed simulation
      Python
      •
      MIT License
      •0•1•29•2•Updated Apr 23, 2026Apr 23, 2026

    • back-to-school-jen

      Public
      Jen's project on fitting bonds and angles with SMEE
      Python
      •
      MIT License
      •0•2•4•0•Updated Apr 23, 2026Apr 23, 2026

    • proteinbenchmark-nrp

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 23, 2026Apr 23, 2026

    • openff-evaluator

      Public
      A physical property evaluation toolkit from the Open Forcefield Consortium.
      validationopenmmassessment
      validationopenmmassessmentforce-fieldphysical-propertiesforcefieldopenforcefieldthermoml
      Python
      •
      MIT License
      •21•59•56•9•Updated Apr 23, 2026Apr 23, 2026

    • openff-docs

      Public
      Documentation for the Open Force Field ecosystem
      Jupyter Notebook
      •
      MIT License
      •2•0•14•2•Updated Apr 23, 2026Apr 23, 2026

    • openff-interchange

      Public
      A project (and object) for storing, manipulating, and converting molecular mechanics data.
      openmminteroperabilitymolecular-simulation
      openmminteroperabilitymolecular-simulationlammpsgromacsamberforcefield
      Python
      •
      MIT License
      •25•92•104•12•Updated Apr 22, 2026Apr 22, 2026

    • qca-dataset-submission

      Public
      Data generation and submission scripts for the QCArchive ecosystem.
      Jupyter Notebook
      •
      Other
      •6•36•28•1•Updated Apr 21, 2026Apr 21, 2026

    • yammbs-dataset-submission

      Public
      Input files and scripts for benchmarking OpenFF force fields with yammbs
      Python
      •
      MIT License
      •3•2•13•8•Updated Apr 21, 2026Apr 21, 2026

    • yammbs

      Public
      Internal tool for benchmarking force fields
      force-fieldsmolecular-modeling
      force-fieldsmolecular-modeling
      Jupyter Notebook
      •
      MIT License
      •2•7•27•8•Updated Apr 20, 2026Apr 20, 2026

    • openff-packmol

      Public
      A Packmol wrapper using OpenFF objects
      Python
      •
      MIT License
      •0•0•4•2•Updated Apr 20, 2026Apr 20, 2026

    • openff-utilities

      Public
      A collection of miscellaneous utility functions used throughout the OpenFF stack
      Python
      •
      MIT License
      •4•1•5•1•Updated Apr 17, 2026Apr 17, 2026

    • openff-sphinx-theme

      Public
      A material-based, responsive theme inspired by mkdocs-material
      Sass
      •
      Other
      •2•3•5•11•Updated Apr 17, 2026Apr 17, 2026

    • tmos

      Public
      Python script to determine the oxidation state of a metal complex
      Python
      •
      MIT License
      •0•1•0•0•Updated Apr 16, 2026Apr 16, 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 Apr 16, 2026Apr 16, 2026

    • openforcefield.org

      Public
      Hugo website source for openforcefield.org
      websitehugokube
      websitehugokubeopenforcefield
      JavaScript
      •15•7•19•0•Updated Apr 16, 2026Apr 16, 2026

    • openff-nagl

      Public
      OpenFF NAGL
      Python
      •
      MIT License
      •4•20•19•5•Updated Apr 16, 2026Apr 16, 2026

    • proteinbenchmark

      Public
      Benchmarks for OpenFF protein force fields
      Python
      •
      MIT License
      •3•9•1•3•Updated Apr 15, 2026Apr 15, 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 Apr 13, 2026Apr 13, 2026

    • status

      Public
      Assorted maintenance tools within the Open Force Field software stack
      Shell
      •
      MIT License
      •3•10•8•0•Updated Apr 13, 2026Apr 13, 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
      •103•391•262•4•Updated Apr 13, 2026Apr 13, 2026

    • descent

      Public
      Optimize classical force field parameters against reference data
      Python
      •
      MIT License
      •6•11•3•2•Updated Apr 12, 2026Apr 12, 2026

    • openff-benchmark

      Public
      Comparison benchmarks between public force fields and Open Force Field Initiative force fields
      Python
      •
      MIT License
      •2•9•25•6•Updated Apr 8, 2026Apr 8, 2026

    • openff-units

      Public
      A common units module for the OpenFF software stack
      Python
      •
      MIT License
      •4•10•6•5•Updated Apr 7, 2026Apr 7, 2026

    • openff-qcsubmit

      Public
      Automated tools for submitting molecules to QCFractal
      Python
      •
      MIT License
      •7•27•48•5•Updated Apr 6, 2026Apr 6, 2026

    • openff-forcefields

      Public
      Force fields produced by the Open Force Field Initiative
      Python
      •
      Creative Commons Attribution 4.0 International
      •27•184•11•0•Updated Apr 6, 2026Apr 6, 2026

    • openff-recharge

      Public
      An automated framework for generating optimized partial charges for molecules
      Python
      •
      MIT License
      •7•40•6•1•Updated Apr 6, 2026Apr 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•48•8•0•Updated Apr 6, 2026Apr 6, 2026

    • smirnoff-plugins

      Public
      Plugins to enable using custom functional forms in SMIRNOFF based force fields
      Python
      •
      MIT License
      •8•11•2•2•Updated Apr 6, 2026Apr 6, 2026

    • openff-bespokefit

      Public
      Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
      Python
      •
      MIT License
      •13•76•55•5•Updated Apr 6, 2026Apr 6, 2026

    • 2023-workshop-vignettes

      Public
      Point-in-time demonstrations of OpenFF capabilities in 2023
      Jupyter Notebook
      •0•4•0•0•Updated Apr 6, 2026Apr 6, 2026
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