Universal extensible molecular simulation engine
☆209Feb 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☆202Jun 19, 2026Updated last month
- Rust bindings to chemfiles☆17Mar 9, 2026Updated 5 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 5 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.
- Julia bindings to chemfiles☆44Aug 22, 2025Updated 11 months ago
- An open library for the analysis of molecular dynamics trajectories☆727Updated 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.☆1,951Updated this week
- A simple Rust library for efficiently solving ODEs without cloning☆12Jun 26, 2019Updated 7 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- DFTB+ general package for performing fast atomistic simulations☆432Updated this week
- General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels,…☆12Sep 10, 2023Updated 2 years ago
- A hierarchical, component based molecule builder☆221Updated this week
- 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.
- Molecular simulation in Julia☆492Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆106Aug 5, 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…☆407Updated this 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☆228Jul 29, 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
- 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.
- Parameter/topology editor and molecular simulator☆452Jul 1, 2026Updated last month
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,625Updated this week
- A package for atom-typing as well as applying and disseminating forcefields☆146Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆336Jan 7, 2026Updated 7 months ago
- Small Rust library for handling multi-dimensional data☆13Feb 9, 2021Updated 5 years ago
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- Tinker: Software Tools for Molecular Design☆164Updated this week
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆72Mar 10, 2026Updated 5 months ago
- Rust interface to nlopt☆12Oct 2, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆345Mar 22, 2026Updated 4 months ago
- Molecular Query Language☆33Jun 24, 2024Updated 2 years ago
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆445Updated this week
- Command-line utilities and Python libraries designed to make life with VASP easier☆56Aug 30, 2019Updated 6 years ago
- Graphics Processing Units Molecular Dynamics☆824Updated this week
- The chemistry library you were waiting for☆222Jun 8, 2023Updated 3 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year