spglib / spgrep
On-the-fly generator of space-group irreducible representations
☆46Updated 3 weeks ago
Alternatives and similar repositories for spgrep:
Users that are interested in spgrep are comparing it to the libraries listed below
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 6 years ago
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆17Updated last month
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆22Updated last year
- Python package for detecting spin space group on top of spglib☆13Updated 3 months ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆13Updated 3 years ago
- interacting Dynamic Electrons Approach☆27Updated 6 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated this week
- Julia codes to play with Phonons☆23Updated 6 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- A real-space DFT code☆16Updated 4 years ago
- A set of useful tools for Quantum ESPRESSO☆31Updated 2 months ago
- Python modules for electron–phonon models☆29Updated 3 weeks ago
- ☆31Updated 4 years ago
- Draft for my book about implementing density functional theory☆18Updated 6 months ago
- ☆38Updated this week
- A tool for creating and manipulating tight-binding models.☆36Updated 2 weeks ago
- ☆12Updated 9 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆14Updated 2 years ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆33Updated this week
- ☆17Updated 6 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 2 weeks ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated last month
- Examples for the TB2J code☆15Updated 7 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆42Updated this week
- A Wannier90 python interface for VASP and PySCF☆36Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆27Updated last week
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆37Updated 2 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated 11 months ago
- python workflow for GW-BSE calculation☆25Updated last year