High level API for using machine learning models in OpenMM simulations
☆152Mar 21, 2026Updated this week
Alternatives and similar repositories for openmm-ml
Users that are interested in openmm-ml are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- OpenMM plugin to define forces with neural networks☆221Feb 24, 2025Updated last year
- OpenMM plugin to interface with PLUMED☆77Jan 15, 2026Updated 2 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆353Mar 4, 2026Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- ☆45Sep 5, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- The Open Free Energy toolkit☆262Updated this week
- ☆166Sep 11, 2024Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- An application for configuring and running simulations with OpenMM☆77Oct 30, 2025Updated 4 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Mar 16, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆218Jul 29, 2024Updated last year
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 4 months ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- ☆78Dec 15, 2025Updated 3 months ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated last month
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 14, 2026Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- OpenMM tutorial for the MSBS course☆188Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆691Jan 7, 2026Updated 2 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆158Updated this week
- A collection of QM data for training potential functions☆192Feb 25, 2026Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆188Jan 22, 2026Updated 2 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆190Jan 15, 2026Updated 2 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated 10 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Systematic force field optimization.☆158Updated this week