The Open Free Energy toolkit
☆269Apr 3, 2026Updated this week
Alternatives and similar repositories for openfe
Users that are interested in openfe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Mar 31, 2026Updated last week
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Package for consistent reporting of relative free energy results☆42Mar 27, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Mar 30, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆221Mar 4, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆91Mar 31, 2026Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆158Mar 26, 2026Updated 2 weeks ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆318Jan 7, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- High level API for using machine learning models in OpenMM simulations☆156Mar 25, 2026Updated 2 weeks ago
- OpenFF NAGL☆20Updated this week
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Mar 31, 2026Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- An interoperable Python framework for biomolecular simulation.☆152Mar 26, 2026Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Mar 5, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆165Apr 1, 2026Updated last week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆387Mar 30, 2026Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆488Mar 30, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆218Jul 29, 2024Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Mar 31, 2026Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆354Apr 1, 2026Updated last week
- Force fields produced by the Open Force Field Initiative☆181Mar 27, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆136May 24, 2024Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆35Oct 3, 2025Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Alchemical mutation scoring map☆43Mar 19, 2026Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆173Mar 11, 2026Updated 3 weeks ago