A hierarchical, component based molecule builder
☆208Feb 27, 2026Updated this week
Alternatives and similar repositories for mbuild
Users that are interested in mbuild are comparing it to the libraries listed below
Sorting:
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Flexible storage of chemical topology for molecular simulation☆68Updated this week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated 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 lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 4 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Updated this week
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Dec 9, 2025Updated 2 months ago
- Conversion tool for molecular simulations☆224Jan 22, 2026Updated last month
- Software Suite for Advanced General Ensemble Simulations☆90Feb 24, 2023Updated 3 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆311Nov 17, 2025Updated 3 months ago
- Physical validation of molecular simulations☆58Jan 5, 2026Updated last month
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆51Nov 4, 2025Updated 3 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- An open library for the analysis of molecular dynamics trajectories☆701Updated this week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Feb 15, 2026Updated 2 weeks ago
- 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
- A Python library for constructing polymer topologies and coordinates☆18Sep 23, 2025Updated 5 months ago
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Updated this week
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Feb 23, 2026Updated last week
- Packmol - Initial configurations for molecular dynamics simulations☆345Feb 10, 2026Updated 2 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆282Jan 4, 2026Updated last month
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- Force fields produced by the Open Force Field Initiative☆179Jan 13, 2026Updated last month
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆448Dec 15, 2025Updated 2 months ago
- Collective variables library for molecular simulation and analysis programs☆236Updated this week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- Systematic force field optimization.☆158Updated this week
- Development version of plumed 2☆483Feb 23, 2026Updated last week
- a python package for the interfacial analysis of molecular simulations☆94Feb 8, 2026Updated 3 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Nov 26, 2025Updated 3 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆247Feb 23, 2026Updated last week