Skip to content

@OpenFreeEnergy Open Free Energy

Change the repository type filter

All

    Repositories list

    45 repositories

    • openfe-benchmarks

      Public
      Python
      •
      MIT License
      •1•11•48•5•Updated Feb 13, 2026Feb 13, 2026

    • openfe

      Public
      The Open Free Energy toolkit
      molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations
      Python
      •
      MIT License
      •41•251•351•32•Updated Feb 13, 2026Feb 13, 2026

    • gufe

      Public
      core data models of the Open Free Energy ecosystem
      Python
      •
      MIT License
      •12•40•111•28•Updated Feb 13, 2026Feb 13, 2026

    • kartograf

      Public
      This package contains tools for setting up hybrid-topology FE calculations
      pythonfree-energy-calculationshybrid-topologyopenfeatom-mapping
      Python
      •
      MIT License
      •7•35•28•3•Updated Feb 12, 2026Feb 12, 2026

    • performance_benchmarks

      Public
      Performance benchmarks for OpenFE Protocols
      Jupyter Notebook
      •
      MIT License
      •0•1•3•0•Updated Feb 12, 2026Feb 12, 2026

    • konnektor

      Public
      Algorithms for various Network Layouts and Tooling for planning FE Calculations
      pythonfree-energy-calculationsnetwork-planningopenfe
      Jupyter Notebook
      •
      MIT License
      •5•20•27•7•Updated Feb 12, 2026Feb 12, 2026

    • openfe_analysis

      Public
      Python
      •
      MIT License
      •1•15•31•8•Updated Feb 12, 2026Feb 12, 2026

    • openfreeenergy.github.io

      Public
      HTML
      •3•1•15•2•Updated Feb 11, 2026Feb 11, 2026

    • alchemiscale.org-deployment

      Public
      deployment versioning and artifact generation for alchemiscale.org alchemiscale instances
      Dockerfile
      •
      MIT License
      •0•0•5•0•Updated Feb 10, 2026Feb 10, 2026

    • openfe-demo

      Public
      A short demo showing basic OpenFE functionality.
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 10, 2026Feb 10, 2026

    • alchemiscale

      Public
      a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      Other
      •10•34•69•17•Updated Feb 9, 2026Feb 9, 2026

    • ExampleNotebooks

      Public
      Notebooks demonstrating how to do simple tasks related to free energy calculations.
      Jupyter Notebook
      •
      MIT License
      •12•63•43•6•Updated Feb 9, 2026Feb 9, 2026

    • alchemiscale-fah

      Public
      protocols and compute service for using alchemiscale with Folding@Home
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      MIT License
      •0•2•8•0•Updated Feb 5, 2026Feb 5, 2026

    • pontibus

      Public
      Experimental OpenFE Protocols for Force Field Evaluation
      Python
      •
      MIT License
      •2•5•67•3•Updated Feb 2, 2026Feb 2, 2026

    • cinnabar

      Public
      Package for consistent reporting of relative free energy results
      Python
      •
      MIT License
      •14•41•53•8•Updated Jan 30, 2026Jan 30, 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

    • openfe-gromacs

      Public
      Gromacs-based protocols for Open Free Energy
      Python
      •
      MIT License
      •1•4•23•3•Updated Jan 5, 2026Jan 5, 2026

    • alchemiscale-dashboard

      Public
      a user-facing dashboard for alchemiscale
      MIT License
      •0•1•0•1•Updated Dec 11, 2025Dec 11, 2025

    • stratocaster

      Public
      Python
      •
      MIT License
      •1•0•7•1•Updated Dec 4, 2025Dec 4, 2025

    • Lomap

      Public
      Alchemical mutation scoring map
      Python
      •
      MIT License
      •16•41•44•0•Updated Nov 21, 2025Nov 21, 2025

    • 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•31•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