A package for atom-typing as well as applying and disseminating forcefields
☆149Oct 26, 2026Updated last week
Alternatives and similar repositories for foyer
Users that are interested in foyer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A hierarchical, component based molecule builder☆231Updated this week
- Flexible storage of chemical topology for molecular simulation☆76Updated this week
- ☆12Apr 16, 2021Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated 2 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆20Sep 17, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Sample molecular simulation workflows using a MoSDeF and community tools☆19Jul 19, 2022Updated 4 years ago
- Parameter/topology editor and molecular simulator☆457Oct 21, 2026Updated last week
- Conversion tool for molecular simulations☆231Jan 22, 2026Updated 9 months ago
- Systematic force field optimization.☆167Sep 25, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆418Updated this week
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 5 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- ☆86Dec 18, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Physical validation of molecular simulations☆66Oct 5, 2026Updated 3 weeks ago
- Functions for analyzing molecular simulations according to scattering experiments☆10Aug 20, 2021Updated 5 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆24Sep 27, 2022Updated 4 years ago
- Automated tools for submitting molecules to QCFractal☆27Oct 6, 2026Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆40Oct 26, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week
- python simulation interface for molecular modeling☆109Jun 26, 2022Updated 4 years ago
- Force fields produced by the Open Force Field Initiative☆195Oct 8, 2026Updated 3 weeks ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Oct 19, 2026Updated 2 weeks 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.
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆58Oct 24, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆319Feb 12, 2026Updated 8 months ago
- Tool to build force field input files for molecular simulation☆211Apr 1, 2026Updated 7 months ago
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆15Nov 12, 2024Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆465Dec 15, 2025Updated 10 months ago
- the simple alchemistry library☆248Jun 1, 2026Updated 5 months ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆325Nov 17, 2025Updated 11 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- A Python library for constructing polymer topologies and coordinates☆25Sep 23, 2025Updated last year
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Oct 22, 2026Updated last week
- Converts an xyz file to an RDKit mol object☆308Jan 22, 2025Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆203Oct 22, 2026Updated last week
- ☆68Oct 20, 2026Updated last week
- An interactive structure viewer alongside its simulated diffraction pattern☆19Oct 19, 2026Updated 2 weeks ago