lumol-org / lumolView external linksLinks
Universal extensible molecular simulation engine
☆208Feb 9, 2024Updated 2 years ago
Alternatives and similar repositories for lumol
Users that are interested in lumol are comparing it to the libraries listed below
Sorting:
- Library for reading and writing chemistry files☆190Jan 23, 2026Updated 3 weeks ago
- Rust bindings to chemfiles☆15Oct 24, 2025Updated 3 months ago
- general purpose coarse-grained molecular dynamics simulation package☆35Jan 27, 2023Updated 3 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆17Oct 3, 2020Updated 5 years ago
- An open library for the analysis of molecular dynamics trajectories☆697Feb 4, 2026Updated last week
- Julia toolbox for molecular simulations☆23Jan 18, 2017Updated 9 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- DFTB+ general package for performing fast atomistic simulations☆412Feb 5, 2026Updated last week
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,788Updated this week
- Julia bindings to chemfiles☆42Aug 22, 2025Updated 5 months ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- A hierarchical, component based molecule builder☆208Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆209Feb 6, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆93Feb 6, 2026Updated last week
- A simple Rust library for efficiently solving ODEs without cloning☆12Jun 26, 2019Updated 6 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆381Jan 22, 2026Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 7 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆140Updated this week
- Molecular simulation in Julia☆469Updated this week
- High-level gui api for rust (early alpha)☆13Jul 20, 2017Updated 8 years ago
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,530Updated this week
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 6 years ago
- Graphics Processing Units Molecular Dynamics☆723Feb 8, 2026Updated last week
- Collective variables library for molecular simulation and analysis programs☆236Feb 6, 2026Updated last week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Scientific Computing Library in Rust☆269Jun 21, 2019Updated 6 years ago
- Conversion tool for molecular simulations☆223Jan 22, 2026Updated 3 weeks ago
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆415Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,129Feb 7, 2026Updated last week
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆338Jan 4, 2026Updated last month
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆10Sep 10, 2023Updated 2 years ago
- A CUDA project for Molecular Dynamics, Brownian Dynamics, Hydrodynamics... intended to simulate a very generic system constructing a simu…☆62Oct 7, 2025Updated 4 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆65Nov 26, 2025Updated 2 months ago
- The source of the votca-csg and xtp packages☆58Feb 3, 2026Updated last week
- Development version of plumed 2☆480Jan 22, 2026Updated 3 weeks ago
- ☆40Jan 23, 2026Updated 3 weeks ago