SSCHAcode / CellConstructor
A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
☆19Updated 5 months ago
Alternatives and similar repositories for CellConstructor
Users that are interested in CellConstructor are comparing it to the libraries listed below
Sorting:
- Suite of Python scripts for Perturbo testing and postprocessing☆11Updated this week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆18Updated last week
- python workflow for GW-BSE calculation☆28Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Tools for Phono(3)py power users.☆33Updated last year
- Interfacial Phonon code☆26Updated 2 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆23Updated 4 years ago
- Code for the Selected Columns of the Density Matrix suite of algorithms☆13Updated 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…☆13Updated 3 years ago
- DensityTool post-processing program for VASP☆30Updated last year
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 5 months ago
- Band structure unfolding made easy!☆53Updated this week
- quick analysis of vasp calculation☆35Updated 11 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Python version ofthe BandUP code☆23Updated 7 months ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Updated 3 years ago
- TDEP Tutorials☆29Updated 3 weeks ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆34Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆31Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 6 months ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- DFT post processing tools☆24Updated 9 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 7 months ago
- Construct phonon tight-binding model and calculate its topological properties☆26Updated 5 years ago
- Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response☆22Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆38Updated 9 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago