libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
☆395May 12, 2026Updated 3 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.☆466Apr 18, 2026Updated last month
- n2p2 - A Neural Network Potential Package☆244Mar 17, 2025Updated last year
- An open-source Python package for creating fast and accurate interatomic potentials.☆356Feb 6, 2026Updated 4 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆460Updated this week
- ☆48Jan 29, 2026Updated 4 months 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☆186Oct 17, 2025Updated 7 months ago
- i-PI: a universal force engine☆300Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 3 weeks ago
- DFTB+ general package for performing fast atomistic simulations☆429Updated this week
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆113Feb 22, 2022Updated 4 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☆373May 31, 2026Updated last week
- 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.
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,222Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆916May 29, 2026Updated last week
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,956Updated this week
- ☆111Updated this week
- C library for finding and handling crystal symmetries☆365Dec 28, 2025Updated 5 months ago
- Data mining for materials science☆601Updated this week
- Materials science with Python at the atomic-scale☆236Jun 1, 2026Updated last week
- Public development project of the LAMMPS MD software package☆2,929Updated this week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆262Jul 18, 2024Updated last year
- 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.
- ☆75May 4, 2023Updated 3 years ago
- Phonon code☆481Updated this week
- Quantum chemistry and solid state physics software package☆1,137Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆195May 29, 2026Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆94Nov 5, 2025Updated 7 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆219Updated this week
- An interactive viewer☆14Jun 17, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Python library and command line interface for automated free energy calculations☆92Jun 1, 2026Updated last week
- Graphics Processing Units Molecular Dynamics☆782Updated this week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Oct 14, 2021Updated 4 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆161Apr 22, 2026Updated last month
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- Development version of plumed 2☆499Jun 2, 2026Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆142Apr 14, 2026Updated last month