Repositories list

• qca-dataset-submission

  Public
  Data generation and submission scripts for the QCArchive ecosystem.

  Jupyter Notebook

  •

  Other

  •6•35•50•2•Updated Jul 29, 2025Jul 29, 2025

• 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

  •0•3•5•2•Updated Jul 28, 2025Jul 28, 2025

• openff-interchange

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

  openmminteroperabilitymolecular-simulation+ 4lammpsgromacsamberforcefield

  Python

  •

  MIT License

  •24•77•92•10•Updated Jul 28, 2025Jul 28, 2025

• yammbs

  Public
  Internal tool for benchmarking force fields

  force-fieldsmolecular-modeling

  Jupyter Notebook

  •

  MIT License

  •2•4•21•6•Updated Jul 28, 2025Jul 28, 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

  molecular-dynamicsopenmmamber+ 8force-fieldsmolecular-mechanicsforcefieldchemical-environment-perceptionsmirnoff-force-fieldnsf-grant-che-1738979forcefield-parameterization+ 1

  Python

  •

  MIT License

  •100•350•250•8•Updated Jul 28, 2025Jul 28, 2025

• openff-pablo

  Public
  New, independent implementation of `Topology.from_pdb`

  Python

  •

  MIT License

  •2•8•32•9•Updated Jul 28, 2025Jul 28, 2025

• openff-docs

  Public
  Documentation for the Open Force Field ecosystem

  Jupyter Notebook

  •

  MIT License

  •2•0•17•1•Updated Jul 28, 2025Jul 28, 2025

• openff-evaluator

  Public
  A physical property evaluation toolkit from the Open Forcefield Consortium.

  validationopenmmassessment+ 5force-fieldphysical-propertiesforcefieldopenforcefieldthermoml

  Python

  •

  MIT License

  •19•55•43•8•Updated Jul 28, 2025Jul 28, 2025

• openff-nagl

  Public
  OpenFF NAGL

  Python

  •

  MIT License

  •4•17•17•5•Updated Jul 24, 2025Jul 24, 2025

• yammbs-dataset-submission

  Public
  Input files and scripts for benchmarking OpenFF force fields with yammbs

  Python

  •

  MIT License

  •3•1•8•2•Updated Jul 24, 2025Jul 24, 2025

• openff-qcsubmit

  Public
  Automated tools for submitting molecules to QCFractal

  Python

  •

  MIT License

  •4•27•42•5•Updated Jul 22, 2025Jul 22, 2025

• anything-goes

  Public
  A repo for anything users/developers find interesting and want to share

  Jupyter Notebook

  •

  MIT License

  •2•9•1•0•Updated Jul 21, 2025Jul 21, 2025

• proteinbenchmark

  Public
  Benchmarks for OpenFF protein force fields

  Python

  •

  MIT License

  •2•6•0•1•Updated Jul 18, 2025Jul 18, 2025

• openff-fragmenter

  Public
  Fragment molecules for quantum mechanics torsion scans

  force-fieldforcefieldnsf-grant-che-1738979+ 1forcefield-parameterization

  Python

  •

  MIT License

  •15•45•6•0•Updated Jul 16, 2025Jul 16, 2025

• openff-bespokefit

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

  Python

  •

  MIT License

  •10•70•52•5•Updated Jul 16, 2025Jul 16, 2025

• openff-utilities

  Public
  A collection of miscellaneous utility functions used throughout the OpenFF stack

  Python

  •

  MIT License

  •5•1•3•0•Updated Jul 16, 2025Jul 16, 2025

• openff-units

  Public
  A common units module for the OpenFF software stack

  Python

  •

  MIT License

  •4•9•4•4•Updated Jul 15, 2025Jul 15, 2025

• openff-recharge

  Public
  An automated framework for generating optimized partial charges for molecules

  Python

  •

  MIT License

  •7•38•4•2•Updated Jul 15, 2025Jul 15, 2025

• openforcefield.org

  Public
  Hugo website source for openforcefield.org

  websitehugokube+ 1openforcefield

  JavaScript

  •14•7•21•0•Updated Jul 10, 2025Jul 10, 2025

• standards

  Public
  A repository of the standards employed across the Open Force Field Consortium.

  Python

  •

  MIT License

  •3•1•22•4•Updated Jul 9, 2025Jul 9, 2025

• openff-forcefields

  Public
  Force fields produced by the Open Force Field Initiative

  Python

  •

  Creative Commons Attribution 4.0 International

  •26•155•8•0•Updated Jul 7, 2025Jul 7, 2025

• status

  Public
  Assorted maintenance tools within the Open Force Field software stack

  Shell

  •

  MIT License

  •3•9•6•0•Updated Jul 7, 2025Jul 7, 2025

• sage-2.1.0

  Public
  Minor version of Sage line of force fields

  Jupyter Notebook

  •

  MIT License

  •1•0•0•0•Updated Jun 30, 2025Jun 30, 2025

• sage-2.2.0

  Public
  Repository for re-fitting Sage 2.2.0

  Jupyter Notebook

  •

  MIT License

  •1•2•1•0•Updated Jun 30, 2025Jun 30, 2025

• openff-sage

  Public
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.

  Python

  •

  MIT License

  •5•21•3•1•Updated Jun 30, 2025Jun 30, 2025

• kubecustom

  Public
  Kubernetes assessment and combined control functions to handle multiple deployments.

  kubernetes-python-client

  Python

  •

  MIT License

  •0•0•0•0•Updated Jun 30, 2025Jun 30, 2025

• smirnoff-plugins

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

  Python

  •

  MIT License

  •8•11•2•1•Updated Jun 18, 2025Jun 18, 2025

• ptm_prototype

  Public
  Jupyter Notebook

  •

  MIT License

  •0•9•3•0•Updated May 20, 2025May 20, 2025

• rdkit_ugm_2025_demo

  Public
  Materials for OpenFF's talk at the 2025 North American RDKit UGM

  Jupyter Notebook

  •

  MIT License

  •0•4•0•0•Updated Apr 11, 2025Apr 11, 2025

• 2023-workshop-vignettes

  Public
  Point-in-time demonstrations of OpenFF capabilities in 2023

  Jupyter Notebook

  •0•4•0•1•Updated Apr 7, 2025Apr 7, 2025