SSCHAcode / CellConstructor
A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
☆16Updated 3 weeks ago
Related projects: ⓘ
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆33Updated last week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 7 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆31Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆17Updated 4 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Updated 2 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated 6 months ago
- Python version ofthe BandUP code☆17Updated 3 weeks ago
- ☆14Updated 3 weeks ago
- Unfolding the band structure of a supercell obtained with VASP☆24Updated last year
- A python project for quasi-harmonic properties calculations☆9Updated 6 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆23Updated 9 months ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆22Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 4 months ago
- quick analysis of vasp calculation☆34Updated 3 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆28Updated this week
- Visualizations☆11Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆28Updated 5 months ago
- Tools for Phono(3)py power users.☆24Updated 10 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- Toolkit using the Atomistic Simulation Environment (ASE)☆18Updated 4 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆36Updated last month
- Interfacial heat conductance☆12Updated last week
- DFT post processing tools☆23Updated last month
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆25Updated 3 years ago
- Band structure unfolding made easy!☆42Updated 3 weeks ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- python workflow for GW-BSE calculation☆24Updated last year