A package for atom-typing as well as applying and disseminating forcefields
☆141Feb 26, 2026Updated last week
Alternatives and similar repositories for foyer
Users that are interested in foyer are comparing it to the libraries listed below
Sorting:
- A hierarchical, component based molecule builder☆208Updated this week
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- ☆11Apr 16, 2021Updated 4 years ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆16Jul 19, 2022Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Feb 27, 2026Updated last week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Feb 25, 2026Updated last week
- Physical validation of molecular simulations☆58Jan 5, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated 2 weeks ago
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 4 years ago
- Conversion tool for molecular simulations☆225Jan 22, 2026Updated last month
- Systematic force field optimization.☆158Feb 25, 2026Updated last week
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆51Nov 4, 2025Updated 4 months ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Dec 9, 2025Updated 2 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated this week
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆450Dec 15, 2025Updated 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 3 weeks ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Dec 7, 2025Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- Force fields produced by the Open Force Field Initiative☆180Feb 25, 2026Updated last week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 2 weeks ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆311Nov 17, 2025Updated 3 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆164May 24, 2023Updated 2 years ago
- ☆56Feb 25, 2026Updated last week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Sep 27, 2022Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Feb 23, 2026Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Feb 24, 2026Updated last week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year