A code to generate atomic structure with symmetry
☆360Mar 6, 2026Updated 2 weeks ago
Alternatives and similar repositories for PyXtal
Users that are interested in PyXtal are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆133Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆449Mar 2, 2026Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆70Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆146Oct 6, 2025Updated 5 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆368Feb 19, 2026Updated last month
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 10 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 5 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆240Mar 6, 2026Updated 2 weeks ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆252Updated this week
- A python library for calculating materials properties from the PES☆132Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated 3 weeks ago
- C library for finding and handling crystal symmetries☆357Dec 28, 2025Updated 2 months ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Mar 4, 2026Updated 2 weeks ago
- a Python3 library for ML modeling materials properties☆11Sep 15, 2019Updated 6 years ago
- Phonon code☆465Updated this week
- Graph deep learning library for materials☆515Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆347Feb 6, 2026Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆214Updated this week
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆288Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Mar 13, 2026Updated last week
- Wyckoff Inorganic Crystal Generator Framework☆28Mar 7, 2025Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆386Jan 30, 2026Updated last month
- A simulation package of phonon-phonon interaction related properties☆160Updated this week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆192Updated this week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,108Updated this week
- A simple, robust and flexible just-in-time job management framework in Python.☆177Mar 2, 2026Updated 2 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 2 months ago
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 5 months ago
- Materials science with Python at the atomic-scale☆232Mar 11, 2026Updated last week
- Simmate: a full-stack framework for chemistry research.☆36Updated this week
- A toolkit for visualizations in materials informatics.☆306Mar 11, 2026Updated last week
- i-PI: a universal force engine☆289Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated 3 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆882Mar 4, 2026Updated 2 weeks ago