symfc / symfcLinks
Generate symmetrized force constants
☆26Updated 3 weeks ago
Alternatives and similar repositories for symfc
Users that are interested in symfc are comparing it to the libraries listed below
Sorting:
- Library for Crystal Symmetry in Rust☆69Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆28Updated last year
- Primer of crystal symmetry and space group☆16Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- Phonons from ML force fields☆23Updated 6 months ago
- materials science related animations☆13Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- AiiDA tutorials web site☆24Updated 3 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- More efficient and faster version of pyscal☆25Updated 8 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Python package for detecting spin space group on top of spglib☆20Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 3 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated last month
- Defect analysis modules for pymatgen☆61Updated this week
- ☆10Updated 3 months ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- ☆21Updated last year
- Band structure unfolding made easy!☆58Updated last month
- Compressive sensing lattice dynamics☆32Updated 10 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated 3 weeks ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 4 months ago
- ☆21Updated last year
- Geometric analysis of crystal structures☆16Updated 3 years ago