Repositories list

• openfe

  Public

  OpenFreeEnergy/openfe’s past year of commit activity
  The Open Free Energy toolkit

  molecular-dynamicscomputational-chemistryfree-energy+ 2

  molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations

  Python

  •

  MIT License

  •4444 forks•273273 stars•365365 issues•4040 pull requests•Updated Apr 22, 2026Apr 22, 2026

• openfe_analysis

  Public

  OpenFreeEnergy/openfe_analysis’s past year of commit activity
  Python

  •

  MIT License

  •11 fork•1616 stars•2828 issues•55 pull requests•Updated Apr 21, 2026Apr 21, 2026

• exorcist

  Public

  OpenFreeEnergy/exorcist’s past year of commit activity
  Daemonless campaign-scale simulation orchestration

  Python

  •

  MIT License

  •11 fork•00 stars•1313 issues•55 pull requests•Updated Apr 21, 2026Apr 21, 2026

• gufe

  Public

  OpenFreeEnergy/gufe’s past year of commit activity
  core data models of the Open Free Energy ecosystem

  Python

  •

  MIT License

  •1212 forks•4040 stars•118118 issues•2222 pull requests•Updated Apr 21, 2026Apr 21, 2026

• pontibus

  Public

  OpenFreeEnergy/pontibus’s past year of commit activity
  Experimental OpenFE Protocols for Force Field Evaluation

  Python

  •

  MIT License

  •33 forks•55 stars•6565 issues•44 pull requests•Updated Apr 21, 2026Apr 21, 2026

• ExampleNotebooks

  Public

  OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
  Notebooks demonstrating how to do simple tasks related to free energy calculations.

  Jupyter Notebook

  •

  MIT License

  •1313 forks•6565 stars•4444 issues•77 pull requests•Updated Apr 20, 2026Apr 20, 2026

• cinnabar

  Public

  OpenFreeEnergy/cinnabar’s past year of commit activity
  Package for consistent reporting of relative free energy results

  Python

  •

  MIT License

  •1414 forks•4242 stars•5252 issues•1111 pull requests•Updated Apr 20, 2026Apr 20, 2026

• openfe-benchmarks

  Public

  OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
  Python

  •

  MIT License

  •22 forks•1111 stars•3333 issues•99 pull requests•Updated Apr 20, 2026Apr 20, 2026

• konnektor

  Public
  Algorithms for various Network Layouts and Tooling for planning FE Calculations

  pythonfree-energy-calculationsnetwork-planning+ 1

  pythonfree-energy-calculationsnetwork-planningopenfe

  Jupyter Notebook

  •

  MIT License

  •55 forks•2222 stars•2626 issues•55 pull requests•Updated Apr 17, 2026Apr 17, 2026

• kartograf

  Public

  OpenFreeEnergy/kartograf’s past year of commit activity
  This package contains tools for setting up hybrid-topology FE calculations

  pythonfree-energy-calculationshybrid-topology+ 2

  pythonfree-energy-calculationshybrid-topologyopenfeatom-mapping

  Python

  •

  MIT License

  •77 forks•3838 stars•1919 issues•66 pull requests•Updated Apr 15, 2026Apr 15, 2026

• stratocaster

  Public
  Python

  •

  MIT License

  •11 fork•11 star•22 issues•00 pull requests•Updated Apr 15, 2026Apr 15, 2026

• openfreeenergy.github.io

  Public
  HTML

  •33 forks•11 star•1313 issues•22 pull requests•Updated Apr 14, 2026Apr 14, 2026

• ofe-sphinx-theme

  Public
  Sphinx theme for Open Free Energy software based on the PyData theme.

  SCSS

  •

  MIT License

  •00 forks•11 star•00 issues•00 pull requests•Updated Apr 14, 2026Apr 14, 2026

• alchemiscale.org-site

  Public
  source files and deployment automation for the alchemiscale.org static site

  CSS

  •00 forks•00 stars•11 issue•00 pull requests•Updated Apr 10, 2026Apr 10, 2026

• feflow

  Public
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

  Python

  •

  MIT License

  •33 forks•1717 stars•4545 issues•88 pull requests•Updated Apr 10, 2026Apr 10, 2026

• alchemiscale.org-deployment

  Public
  deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

  Dockerfile

  •

  MIT License

  •11 fork•00 stars•55 issues•00 pull requests•Updated Apr 9, 2026Apr 9, 2026

• alchemiscale

  Public
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

  distributed-computingdrug-discoveryalchemistry

  distributed-computingdrug-discoveryalchemistry

  Python

  •

  Other

  •1010 forks•3535 stars•7272 issues•1818 pull requests•Updated Apr 9, 2026Apr 9, 2026

• openfe-gromacs

  Public
  Gromacs-based protocols for Open Free Energy

  Python

  •

  MIT License

  •11 fork•44 stars•2525 issues•22 pull requests•Updated Apr 7, 2026Apr 7, 2026

• Lomap

  Public
  Alchemical mutation scoring map

  Python

  •

  MIT License

  •1515 forks•4242 stars•4444 issues•22 pull requests•Updated Mar 19, 2026Mar 19, 2026

• alchemiscale-dashboard

  Public
  a user-facing dashboard for alchemiscale

  TypeScript

  •

  MIT License

  •00 forks•11 star•1010 issues•00 pull requests•Updated Feb 17, 2026Feb 17, 2026

• performance_benchmarks

  Public
  Performance benchmarks for OpenFE Protocols

  Jupyter Notebook

  •

  MIT License

  •11 fork•11 star•33 issues•00 pull requests•Updated Feb 12, 2026Feb 12, 2026

• openfe-demo

  Public
  A short demo showing basic OpenFE functionality.

  Jupyter Notebook

  •

  MIT License

  •11 fork•11 star•00 issues•00 pull requests•Updated Feb 10, 2026Feb 10, 2026

• alchemiscale-fah

  Public
  protocols and compute service for using alchemiscale with Folding@Home

  distributed-computingdrug-discoveryalchemistry

  distributed-computingdrug-discoveryalchemistry

  Python

  •

  MIT License

  •00 forks•33 stars•88 issues•00 pull requests•Updated Feb 5, 2026Feb 5, 2026

• openfe-usrse-demo

  Public
  Notebook presentation for USRSE 2025

  Jupyter Notebook

  •

  MIT License

  •00 forks•11 star•00 issues•00 pull requests•Updated Oct 7, 2025Oct 7, 2025

• IndustryBenchmarks2024

  Public
  Repository for the 2024 OpenFE industry benchmark efforts

  Jupyter Notebook

  •

  MIT License

  •2323 forks•3838 stars•1111 issues•33 pull requests•Updated Oct 3, 2025Oct 3, 2025

• openfe_protocol_utils

  Public
  Utilities for OpenFE Protocols

  Python

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jun 4, 2025Jun 4, 2025

• .github

  Public
  Default OpenFE community files

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Feb 21, 2025Feb 21, 2025

• openmmtools

  Public
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

  Python

  •

  MIT License

  •8686 forks•22 stars•00 issues•00 pull requests•Updated Jan 7, 2025Jan 7, 2025

• protein-ligand-benchmark

  Public
  Protein-Ligand Benchmark Dataset for Free Energy Calculations

  Python

  •

  MIT License

  •1818 forks•11 star•33 issues•00 pull requests•Updated Jul 1, 2024Jul 1, 2024

• OMSF_workshop2024

  Public
  Materials and assets for the 2024 OMSF workshop

  MIT License

  •00 forks•55 stars•00 issues•00 pull requests•Updated May 16, 2024May 16, 2024