Force fields produced by the Open Force Field Initiative
☆180Mar 4, 2026Updated 2 weeks ago
Alternatives and similar repositories for openff-forcefields
Users that are interested in openff-forcefields are comparing it to the libraries listed below
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated this week
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆352Mar 4, 2026Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Mar 12, 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
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- Flexible storage of chemical topology for molecular simulation☆68Mar 13, 2026Updated last week
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 2 weeks ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- An interoperable Python framework for biomolecular simulation.☆147Updated this week
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- Systematic force field optimization.☆158Mar 7, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆688Jan 7, 2026Updated 2 months ago
- The Open Free Energy toolkit☆259Mar 13, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Mar 10, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆217Jul 29, 2024Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- Parameter/topology editor and molecular simulator☆449Jan 12, 2026Updated 2 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Updated this week
- Sire Molecular Simulations Framework☆64Mar 13, 2026Updated last week
- A distributed compute and database platform for quantum chemistry.☆159Mar 13, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆294Feb 12, 2026Updated last month
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆221Feb 24, 2025Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- ☆23Jan 1, 2026Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 9, 2026Updated last week
- OpenMM plugin to interface with PLUMED☆77Jan 15, 2026Updated 2 months ago