Repositories list

• openfe

  Public
  The Open Free Energy toolkit

  molecular-dynamicscomputational-chemistryfree-energy+ 2

  molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations

  Python

  •

  MIT License

  •5656 forks•331331 stars•397397 issues•3939 pull requests•Updated Sep 17, 2026Sep 17, 2026

• ExampleNotebooks

  Public
  Notebooks demonstrating how to do simple tasks related to free energy calculations.

  Jupyter Notebook

  •

  MIT License

  •1515 forks•7070 stars•3838 issues•99 pull requests•Updated Sep 15, 2026Sep 15, 2026

• openfe-benchmarks

  Public
  Python

  •

  MIT License

  •22 forks•1313 stars•1515 issues•44 pull requests•Updated Sep 14, 2026Sep 14, 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•2424 stars•3030 issues•1010 pull requests•Updated Sep 14, 2026Sep 14, 2026

• openfe-ccpbiosim-tutorial

  Public
  OpenFE tutorial for the 2026 CCPBiosim training week

  Jupyter Notebook

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 14, 2026Sep 14, 2026

• alchemiscale.org-deployment

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

  HCL

  •

  MIT License

  •11 fork•00 stars•55 issues•11 pull request•Updated Sep 11, 2026Sep 11, 2026

• pontibus

  Public
  Experimental OpenFE Protocols for Force Field Evaluation

  Python

  •

  MIT License

  •33 forks•55 stars•4949 issues•55 pull requests•Updated Sep 9, 2026Sep 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

  •1111 forks•3636 stars•7272 issues•1717 pull requests•Updated Sep 8, 2026Sep 8, 2026

• gufe

  Public
  core data models of the Open Free Energy ecosystem

  Python

  •

  MIT License

  •1313 forks•4545 stars•115115 issues•1919 pull requests•Updated Sep 8, 2026Sep 8, 2026

• exorcist

  Public
  Daemonless campaign-scale simulation orchestration

  Python

  •

  MIT License

  •11 fork•22 stars•1515 issues•44 pull requests•Updated Sep 8, 2026Sep 8, 2026

• Lomap

  Public
  Alchemical mutation scoring map

  Python

  •

  MIT License

  •1616 forks•4545 stars•1919 issues•11 pull request•Updated Sep 7, 2026Sep 7, 2026

• kartograf

  Public
  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•3939 stars•1414 issues•22 pull requests•Updated Sep 7, 2026Sep 7, 2026

• openfe-failure-cases

  Public
  A collection of reproducible openfe protocol failure cases resulting in NaN results.

  Python

  •

  MIT License

  •00 forks•55 stars•11 issue•00 pull requests•Updated Sep 7, 2026Sep 7, 2026

• openfreeenergy.github.io

  Public
  HTML

  •33 forks•22 stars•1212 issues•33 pull requests•Updated Sep 4, 2026Sep 4, 2026

• .github

  Public
  Default OpenFE community files

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 4, 2026Sep 4, 2026

• openfe-demo

  Public
  A short demo showing basic OpenFE functionality.

  Jupyter Notebook

  •

  MIT License

  •22 forks•11 star•00 issues•11 pull request•Updated Aug 27, 2026Aug 27, 2026

• IndustryBenchmarks2024

  Public
  Repository for the 2024 OpenFE industry benchmark efforts

  Jupyter Notebook

  •

  MIT License

  •2525 forks•4848 stars•66 issues•33 pull requests•Updated Aug 26, 2026Aug 26, 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•22 pull requests•Updated Aug 19, 2026Aug 19, 2026

• openfe_analysis

  Public
  Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.

  molecular-dynamicsfree-energy-calculationsmolecular-dynamics-analysis

  molecular-dynamicsfree-energy-calculationsmolecular-dynamics-analysis

  Python

  •

  MIT License

  •22 forks•2020 stars•1919 issues•55 pull requests•Updated Aug 13, 2026Aug 13, 2026

• feflow

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

  Python

  •

  MIT License

  •44 forks•2020 stars•4545 issues•77 pull requests•Updated Jul 23, 2026Jul 23, 2026

• cinnabar

  Public
  Package for consistent reporting of relative free energy results

  Python

  •

  MIT License

  •1616 forks•4343 stars•3737 issues•44 pull requests•Updated Jul 23, 2026Jul 23, 2026

• openfe-canary

  Public
  Package dependency testing ground for the OpenFE Ecosystem.

  MIT License

  •00 forks•00 stars•00 issues•11 pull request•Updated Jul 22, 2026Jul 22, 2026

• performance_benchmarks

  Public
  Performance benchmarks for OpenFE Protocols

  Jupyter Notebook

  •

  MIT License

  •11 fork•11 star•33 issues•00 pull requests•Updated Jul 16, 2026Jul 16, 2026

• openfe-gromacs

  Public
  Gromacs-based protocols for Open Free Energy

  Python

  •

  MIT License

  •11 fork•44 stars•2626 issues•44 pull requests•Updated Jul 14, 2026Jul 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•11 issue•00 pull requests•Updated Jun 8, 2026Jun 8, 2026

• stratocaster

  Public
  Python

  •

  MIT License

  •11 fork•11 star•33 issues•22 pull requests•Updated May 7, 2026May 7, 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

• 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

• 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

• 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