The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
☆414Sep 18, 2026Updated this week
Alternatives and similar repositories for openff-toolkit
Users that are interested in openff-toolkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Force fields produced by the Open Force Field Initiative☆193Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆340Sep 9, 2026Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆379Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Systematic force field optimization.☆166Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆279Apr 16, 2026Updated 5 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Sep 11, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- Parameter/topology editor and molecular simulator☆454Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- 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.
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- An open library for the analysis of molecular dynamics trajectories☆735Updated this week
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,976Updated this week
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 11 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 7 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆318Feb 12, 2026Updated 7 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆148Updated this week
- the simple alchemistry library☆246Jun 1, 2026Updated 3 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆211Aug 18, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- The Open Free Energy toolkit☆331Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆464Dec 15, 2025Updated 9 months ago
- High level API for using machine learning models in OpenMM simulations☆182Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 7 months ago
- ☆85Dec 18, 2024Updated last year
- A distributed compute and database platform for quantum chemistry.☆168Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A hierarchical, component based molecule builder☆226Updated this week
- Package for consistent reporting of relative free energy results☆43Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆118Jun 6, 2026Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- PDBFixer fixes problems in PDB files☆671Mar 10, 2026Updated 6 months ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆719Apr 21, 2026Updated 4 months ago