Experiments with expanded ensembles to explore chemical space
☆203Oct 28, 2025Updated 10 months ago
Alternatives and similar repositories for perses
Users that are interested in perses are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Jul 23, 2026Updated last month
- The Open Free Energy toolkit☆328Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆411Updated this week
- core data models of the Open Free Energy ecosystem☆45Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆44Feb 15, 2022Updated 4 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆340Updated this week
- ☆25Oct 30, 2020Updated 5 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆379Aug 5, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆279Apr 16, 2026Updated 4 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆127Jul 28, 2026Updated last month
- the simple alchemistry library☆245Jun 1, 2026Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.