pmla / augusteLinks
Minimum-strain symmetrization of Bravais lattices
☆18Updated 5 years ago
Alternatives and similar repositories for auguste
Users that are interested in auguste are comparing it to the libraries listed below
Sorting:
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 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 …☆21Updated 5 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆24Updated 10 months ago
- ☆18Updated 4 years ago
- A general parser for VASP☆14Updated 2 weeks ago
- ☆22Updated 2 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- A for finding optimized SQS structures tool written in C++☆50Updated last week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Quick tools for materials chemistry☆18Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆42Updated 11 months ago
- Generate isosurface from density data☆14Updated 4 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- materials science related animations☆13Updated 8 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated last month
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆20Updated 9 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- VASP Integrated Supporting Environment☆24Updated 3 months ago
- Compressive sensing lattice dynamics☆31Updated 7 months ago