CrySPY is a crystal structure prediction tool written in Python.
☆155Oct 17, 2026Updated 2 weeks ago
Alternatives and similar repositories for CrySPY
Users that are interested in CrySPY are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A code to generate atomic structure with symmetry☆394Oct 26, 2026Updated last week
- Benchmark metrics for crystal structure prediction☆15Aug 1, 2024Updated 2 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆208Oct 14, 2026Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆164Oct 19, 2026Updated 2 weeks ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 4 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.
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆467Oct 26, 2026Updated last week
- Original implementation of CSPML☆29Dec 22, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Oct 1, 2026Updated last month
- Automatic generation of crystal structure descriptions.☆142Jun 15, 2026Updated 4 months ago
- A Python library for electronic structure pre/post-processing☆225Oct 10, 2026Updated 3 weeks ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆21Apr 19, 2023Updated 3 years ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 3 years ago
- An open-source Python framework that integrates machine learning interatomic potentials (MLIPs) with a tailored batched optimization str…☆12Jul 7, 2026Updated 3 months ago
- A Python library to calculate elastic properties of materials.☆62Jul 23, 2025Updated last year
- 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.
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆55Sep 11, 2026Updated last month
- Commands to run VASP jobs automatically. Pre-processing or post-processing☆10Jan 8, 2024Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Feb 15, 2023Updated 3 years ago
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated last year
- Python package to aid materials design and informatics☆148Oct 25, 2026Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆143Updated this week
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆558Apr 27, 2023Updated 3 years ago
- A software to calculate thermal conductivity quickly and accurately☆39Feb 20, 2020Updated 6 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆365Sep 28, 2026Updated last month
- 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.
- Scripts to calculate elastic properties from a set of strained structures☆22Jul 3, 2024Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 7 years ago
- ☆12Mar 16, 2021Updated 5 years ago
- A tool for finding optimized SQS structures tool written in C++☆80Oct 23, 2026Updated last week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆380Aug 14, 2024Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 4 years ago
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆27Aug 14, 2022Updated 4 years ago
- 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.
- ☆11Feb 2, 2024Updated 2 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Sep 16, 2026Updated last month
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆63Oct 23, 2026Updated last week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆59Sep 25, 2023Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆31Jul 18, 2023Updated 3 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year