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☆16Updated 3 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- A general parser for VASP☆15Updated this week
- materials science related animations☆13Updated 11 months ago
- Library for Crystal Symmetry in Rust☆67Updated last week
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Phonons from ML force fields☆23Updated 5 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 4 months ago
- Generate symmetrized force constants☆26Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- Quick tools for materials chemistry☆19Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆19Updated 4 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Tools for machine learnt interatomic potentials☆41Updated last week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 4 months ago
- Generate isosurface from density data☆14Updated 7 months ago
- A collection of files related to machine learning force fields☆23Updated 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 …☆22Updated 7 months ago
- ☆22Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated this week
- Grand canonical optimization of grain boundary phases.☆30Updated 7 months ago
- ☆21Updated last year