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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for reading and writing chemistry files☆204Oct 6, 2026Updated last week
- Rust bindings to chemfiles☆17Mar 9, 2026Updated 7 months ago
- Julia toolbox for molecular simulations☆23Jan 18, 2017Updated 9 years 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☆19Oct 3, 2020Updated 6 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Julia bindings to chemfiles☆44Aug 22, 2025Updated last year
- An open library for the analysis of molecular dynamics trajectories☆738Updated this week
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 3 years ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,998Updated this week
- A simple Rust library for efficiently solving ODEs without cloning☆12Jun 26, 2019Updated 7 years ago
- Tensorflow + Molecules = TensorMol☆276Feb 11, 2021Updated 5 years ago
- DFTB+ general package for performing fast atomistic simulations☆437Updated this week
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 2023Updated 3 years ago
- A hierarchical, component based molecule builder☆228Oct 6, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Molecular simulation in Julia☆497Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆109Oct 6, 2026Updated last week
- Scientific Computing Library in Rust☆269Jun 21, 2019Updated 7 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Oct 6, 2026Updated last week
- Analysing trajectories with chemfiles☆13Jan 6, 2023Updated 3 years ago
- High-level gui api for rust (early alpha)☆13Jul 20, 2017Updated 9 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆231Sep 28, 2026Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 8 years ago
- 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.
- Parameter/topology editor and molecular simulator☆456Updated this week
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,659Updated this week
- A package for atom-typing as well as applying and disseminating forcefields☆148Oct 6, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Updated this week
- Small Rust library for handling multi-dimensional data☆13Feb 9, 2021Updated 5 years ago
- Molecular structure optimizer☆133Jul 18, 2026Updated 2 months ago
- Tinker: Software Tools for Molecular Design☆164Updated this week
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Mar 10, 2026Updated 7 months ago
- Rust interface to nlopt☆12Oct 2, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆346Mar 22, 2026Updated 6 months ago
- Molecular Query Language☆33Jun 24, 2024Updated 2 years ago
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆449Updated this week
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 7 years ago
- Graphics Processing Units Molecular Dynamics☆850Updated this week
- The chemistry library you were waiting for☆221Jun 8, 2023Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago