symfc / symfcLinks
Generate symmetrized force constants
☆25Updated last week
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☆58Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated 11 months ago
- Phonons from ML force fields☆23Updated 4 months ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 3 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- materials science related animations☆13Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Tools for machine learnt interatomic potentials☆39Updated last week
- ☆12Updated 3 weeks ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 months ago
- Compressive sensing lattice dynamics☆31Updated 8 months ago
- Tutorial to learn basic features of atomate2☆14Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Primer of crystal symmetry and space group☆16Updated 2 years ago
- More efficient and faster version of pyscal☆25Updated 6 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆21Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- ☆10Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- ☆17Updated 7 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated 2 months ago