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
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- Band structure unfolding made easy!☆50Updated this week
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Interfacial Phonon code☆26Updated 2 years ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated last week
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated last week
- python workflow for GW-BSE calculation☆27Updated last year
- Suite of Python scripts for Perturbo testing and postprocessing☆10Updated last month
- Tools for Phono(3)py power users.☆33Updated last year
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆37Updated 8 months ago
- TDEP Tutorials☆29Updated last week
- Utility for applying the distortion symmetry method.☆28Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- GUI4dft - first free SIESTA oriented GUI☆24Updated 2 weeks ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆24Updated 7 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- A set of useful tools for Quantum ESPRESSO☆33Updated 5 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆30Updated last month
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago
- quick analysis of vasp calculation☆35Updated 10 months ago