spglib / moyoLinks
Library for Crystal Symmetry in Rust
☆58Updated this week
Alternatives and similar repositories for moyo
Users that are interested in moyo are comparing it to the libraries listed below
Sorting:
- Generate symmetrized force constants☆25Updated this week
- ☆17Updated 7 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆25Updated 10 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated last week
- ☆12Updated 2 weeks ago
- ☆42Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆38Updated 3 weeks ago
- AiiDA tutorials web site☆24Updated 3 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- Compute neighbor lists for atomistic systems☆60Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Tutorial to learn basic features of atomate2☆14Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆28Updated 2 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated last year
- ☆21Updated last year
- Tracking citations of atomistic simulation engines☆25Updated 3 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- materials science related animations☆13Updated 9 months ago
- Defect analysis modules for pymatgen☆56Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- python workflow toolkit☆43Updated last month
- On-the-fly generator of space-group irreducible representations☆56Updated this week
- ☆23Updated last week
- Phonons from ML force fields☆23Updated 3 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year