Repositories list

• 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

  •10•34•68•17•Updated Mar 17, 2026Mar 17, 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

  •7•38•19•5•Updated Mar 16, 2026Mar 16, 2026

• pontibus

  Public
  Experimental OpenFE Protocols for Force Field Evaluation

  Python

  •

  MIT License

  •3•5•70•6•Updated Mar 16, 2026Mar 16, 2026

• stratocaster

  Public
  Python

  •

  MIT License

  •1•0•9•3•Updated Mar 16, 2026Mar 16, 2026

• gufe

  Public
  core data models of the Open Free Energy ecosystem

  Python

  •

  MIT License

  •12•40•117•24•Updated Mar 16, 2026Mar 16, 2026

• openfe

  Public
  The Open Free Energy toolkit

  molecular-dynamicscomputational-chemistryfree-energy+ 2

  molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations

  Python

  •

  MIT License

  •41•260•353•37•Updated Mar 13, 2026Mar 13, 2026

• openfe-benchmarks

  Public
  Python

  •

  MIT License

  •2•11•50•4•Updated Mar 12, 2026Mar 12, 2026

• openfreeenergy.github.io

  Public
  HTML

  •3•1•13•2•Updated Mar 12, 2026Mar 12, 2026

• alchemiscale.org-deployment

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

  Dockerfile

  •

  MIT License

  •0•0•5•0•Updated Mar 11, 2026Mar 11, 2026

• openfe-gromacs

  Public
  Gromacs-based protocols for Open Free Energy

  Python

  •

  MIT License

  •1•4•25•2•Updated Mar 9, 2026Mar 9, 2026

• ExampleNotebooks

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

  Jupyter Notebook

  •

  MIT License

  •13•64•43•7•Updated Mar 9, 2026Mar 9, 2026

• Lomap

  Public
  Alchemical mutation scoring map

  Python

  •

  MIT License

  •16•41•44•0•Updated Mar 9, 2026Mar 9, 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

  •5•22•26•5•Updated Mar 5, 2026Mar 5, 2026

• openfe_analysis

  Public
  Python

  •

  MIT License

  •1•15•28•7•Updated Mar 3, 2026Mar 3, 2026

• cinnabar

  Public
  Package for consistent reporting of relative free energy results

  Python

  •

  MIT License

  •14•42•52•13•Updated Mar 2, 2026Mar 2, 2026

• alchemiscale-dashboard

  Public
  a user-facing dashboard for alchemiscale

  TypeScript

  •

  MIT License

  •0•1•10•0•Updated Feb 17, 2026Feb 17, 2026

• performance_benchmarks

  Public
  Performance benchmarks for OpenFE Protocols

  Jupyter Notebook

  •

  MIT License

  •1•1•3•0•Updated Feb 12, 2026Feb 12, 2026

• openfe-demo

  Public
  A short demo showing basic OpenFE functionality.

  Jupyter Notebook

  •

  MIT License

  •1•1•0•0•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

  •0•2•8•0•Updated Feb 5, 2026Feb 5, 2026

• feflow

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

  Python

  •

  MIT License

  •3•16•46•6•Updated Jan 27, 2026Jan 27, 2026

• alchemiscale.org-site

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

  CSS

  •0•0•1•0•Updated Jan 16, 2026Jan 16, 2026

• exorcist

  Public
  Daemonless campaign-scale simulation orchestration

  Python

  •

  MIT License

  •1•0•12•4•Updated Oct 27, 2025Oct 27, 2025

• ofe-sphinx-theme

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

  SCSS

  •

  MIT License

  •0•1•0•0•Updated Oct 17, 2025Oct 17, 2025

• openfe-usrse-demo

  Public
  Notebook presentation for USRSE 2025

  Jupyter Notebook

  •

  MIT License

  •0•1•0•0•Updated Oct 7, 2025Oct 7, 2025

• IndustryBenchmarks2024

  Public
  Repository for the 2024 OpenFE industry benchmark efforts

  Jupyter Notebook

  •

  MIT License

  •22•34•11•3•Updated Oct 3, 2025Oct 3, 2025

• openfe_protocol_utils

  Public
  Utilities for OpenFE Protocols

  Python

  •

  MIT License

  •0•0•0•0•Updated Jun 4, 2025Jun 4, 2025

• .github

  Public
  Default OpenFE community files

  MIT License

  •0•0•0•0•Updated Feb 21, 2025Feb 21, 2025

• openmmtools

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

  Python

  •

  MIT License

  •85•2•0•0•Updated Jan 7, 2025Jan 7, 2025

• protein-ligand-benchmark

  Public
  Protein-Ligand Benchmark Dataset for Free Energy Calculations

  Python

  •

  MIT License

  •18•1•3•0•Updated Jul 1, 2024Jul 1, 2024

• OMSF_workshop2024

  Public
  Materials and assets for the 2024 OMSF workshop

  MIT License

  •0•5•0•0•Updated May 16, 2024May 16, 2024