libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
☆398Jul 5, 2026Updated 2 weeks ago
Alternatives and similar repositories for QUIP
Users that are interested in QUIP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆471Apr 18, 2026Updated 3 months ago
- n2p2 - A Neural Network Potential Package☆245Mar 17, 2025Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆358Jul 7, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Updated this week
- ☆48Jul 5, 2026Updated 2 weeks 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.
- Software for generating machine-learning interatomic potentials for LAMMPS☆188Oct 17, 2025Updated 9 months ago
- i-PI: a universal force engine☆309Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 2 months ago
- DFTB+ general package for performing fast atomistic simulations☆432Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆115Feb 22, 2022Updated 4 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- A code to generate atomic structure with symmetry☆379Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- NequIP is a code for building E(3)-equivariant interatomic potentials☆945Updated this week
- ☆111Jun 5, 2026Updated last month
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,985Updated this week
- Data mining for materials science☆606Jul 13, 2026Updated last week
- C library for finding and handling crystal symmetries☆371Jul 13, 2026Updated last week
- Materials science with Python at the atomic-scale☆239Jul 13, 2026Updated last week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆264Jul 18, 2024Updated 2 years ago
- Public development project of the LAMMPS MD software package☆2,986Updated this week
- Quantum chemistry and solid state physics software package☆1,172Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Phonon code☆486Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 6 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆200Jul 9, 2026Updated last week
- ☆75Jun 17, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,281Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 2 months ago
- LAMMPS interface for phonon calculations using phonopy☆94Nov 5, 2025Updated 8 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆226Updated this week
- A Python library and command line interface for automated free energy calculations☆93Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆30Oct 14, 2021Updated 4 years ago
- Graphics Processing Units Molecular Dynamics☆813Updated this week
- Development version of plumed 2☆508Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆143Apr 14, 2026Updated 3 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆166Apr 22, 2026Updated 2 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆932Updated this week