WMD-group / kgrid
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
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- A collection of crystal structures from first-principles simulations☆31Updated 4 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆28Updated last week
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Band structure unfolding made easy!☆48Updated last week
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆11Updated 5 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Updated 5 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Quick tools for materials chemistry☆15Updated 9 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆27Updated 2 months ago
- Python package to analyse the structural dynamics of perovskites☆40Updated 3 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆58Updated last week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months 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 last year
- TDEP Tutorials☆25Updated 3 months ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆15Updated 6 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- Tools for Phono(3)py power users.☆32Updated last year
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- ☆11Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Julia codes to play with Phonons☆24Updated 6 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- ☆20Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆20Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆16Updated 2 years ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆12Updated this week