WMD-group / kgridLinks
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
☆23Updated 2 years ago
Alternatives and similar repositories for kgrid
Users that are interested in kgrid are comparing it to the libraries listed below
Sorting:
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- ☆19Updated 7 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- ☆23Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated 11 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- Tracking citations of atomistic simulation engines☆23Updated 3 weeks ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 9 months ago
- Quick tools for materials chemistry☆17Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 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
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 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 …☆20Updated 3 months ago
- Generate symmetrized force constants☆22Updated this week
- Geometric analysis of crystal structures☆15Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated last week
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- TDEP Tutorials☆32Updated 2 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- Phonons from ML force fields☆22Updated 3 weeks ago
- Visualizations☆14Updated 3 years ago