symfc / symfcLinks
Generate symmetrized force constants
☆26Updated this 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☆64Updated last week
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 4 months ago
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- AiiDA tutorials web site☆24Updated 2 months ago
- More efficient and faster version of pyscal☆25Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Phonons from ML force fields☆23Updated 5 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- ☆21Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Tools for machine learnt interatomic potentials☆39Updated 3 weeks ago
- ☆23Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- materials science related animations☆13Updated 10 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 3 months ago
- ☆10Updated 2 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- ☆17Updated 8 months ago
- Phonons for AiiDA☆20Updated last week
- Band structure unfolding made easy!☆58Updated last month
- A general parser for VASP☆15Updated last week
- ☆42Updated last week