msg-byu / autoGRLinks
Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
☆38Updated 9 months ago
Alternatives and similar repositories for autoGR
Users that are interested in autoGR are comparing it to the libraries listed below
Sorting:
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated 3 weeks ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆42Updated last year
- TDEP Tutorials☆29Updated last month
- Band structure unfolding made easy!☆53Updated this week
- Utility for applying the distortion symmetry method.☆28Updated last year
- Geometric analysis of crystal structures☆15Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 11 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated last year
- Converts the VASP WAVECAR to UNK files for wannier90.☆23Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated this week
- Interfacial Phonon code☆26Updated 2 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆37Updated last week
- DensityTool post-processing program for VASP☆30Updated last year
- ☆19Updated 5 months ago
- A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).☆22Updated last week
- ☆29Updated 11 months ago
- Phonon for AiiDA☆20Updated 2 months ago
- Compressive sensing lattice dynamics☆28Updated 3 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- python workflow for GW-BSE calculation☆28Updated last year
- A set of useful tools for Quantum ESPRESSO☆33Updated 6 months ago
- ☆25Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆19Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year