ltalirz / asetk
Toolkit using the Atomistic Simulation Environment (ASE)
☆19Updated 4 years ago
Alternatives and similar repositories for asetk:
Users that are interested in asetk are comparing it to the libraries listed below
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 8 months ago
- Tutorials showcasing various capabilities of Libra☆21Updated 5 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- quick analysis of vasp calculation☆35Updated 7 months ago
- TDEP Tutorials☆24Updated last month
- Band structure unfolding made easy!☆45Updated 2 weeks ago
- Utility for applying the distortion symmetry method.☆28Updated 11 months ago
- Unfolding the band structure of a supercell obtained with VASP☆24Updated 2 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆31Updated this week
- Tools for Phono(3)py power users.☆31Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- python workflow for GW-BSE calculation☆25Updated last year
- Interfacial Phonon code☆25Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- ☆16Updated last month
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- ASE density-functional tight-binding calculator☆63Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆17Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 6 months ago
- Julia codes to play with Phonons☆23Updated 6 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆31Updated 9 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 5 months ago
- A module for ASE for elastic constants calculation.☆38Updated this week
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- ☆22Updated last month
- ☆20Updated last year
- ☆18Updated 6 years ago