Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
☆280Apr 16, 2026Updated 5 months ago
Alternatives and similar repositories for espaloma
Users that are interested in espaloma are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆415Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆341Sep 9, 2026Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆193Sep 15, 2026Updated last week
- Package for consistent reporting of relative free energy results☆43Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆380Sep 15, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆65Sep 18, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- High level API for using machine learning models in OpenMM simulations☆183Sep 16, 2026Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Updated this week
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆44Feb 15, 2022Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆243Jul 29, 2024Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- The Open Free Energy toolkit☆337Updated this week
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆718Apr 21, 2026Updated 5 months ago
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 11 months ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆246Updated this week
- Parameter/topology editor and molecular simulator☆454Sep 17, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- the simple alchemistry library☆246Jun 1, 2026Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆318Feb 12, 2026Updated 7 months ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- Flexible storage of chemical topology for molecular simulation☆73Updated this week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- Infrastructure to implement and train NNPs☆28Updated this week
- Systematic force field optimization.☆166Updated this week