Force fields produced by the Open Force Field Initiative
☆185May 14, 2026Updated this week
Alternatives and similar repositories for openff-forcefields
Users that are interested in openff-forcefields are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93May 11, 2026Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆368Apr 27, 2026Updated 3 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆323Jan 7, 2026Updated 4 months ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 27, 2026Updated 3 weeks ago
- Optimize classical force field parameters against reference data☆11Updated this week
- Flexible storage of chemical topology for molecular simulation☆70May 1, 2026Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆42May 12, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated 3 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An interoperable Python framework for biomolecular simulation.☆158Updated this week
- OpenFF NAGL☆20Apr 28, 2026Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Systematic force field optimization.☆163Apr 22, 2026Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 7 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Apr 21, 2026Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 6 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆705Apr 21, 2026Updated 3 weeks ago
- the simple alchemistry library☆238Jan 23, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The Open Free Energy toolkit☆286May 2, 2026Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 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☆451Apr 9, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203May 5, 2026Updated 2 weeks ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35May 4, 2026Updated 2 weeks ago
- Sire Molecular Simulations Framework☆67Updated this week
- A distributed compute and database platform for quantum chemistry.☆160Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆301Feb 12, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆455Dec 15, 2025Updated 5 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☆17Apr 10, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- ☆23May 8, 2026Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated last week
- OpenMM plugin to interface with PLUMED☆78Jan 15, 2026Updated 4 months ago