ltalirz / asetkLinks
Toolkit using the Atomistic Simulation Environment (ASE)
☆19Updated 5 years ago
Alternatives and similar repositories for asetk
Users that are interested in asetk are comparing it to the libraries listed below
Sorting:
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last week
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated this week
- Band structure unfolding made easy!☆53Updated last week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Docs and examples for Quantum-Espresso☆16Updated 8 years ago
- TDEP Tutorials☆30Updated 3 weeks ago
- Interfacial Phonon code☆27Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆21Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆20Updated last year
- quick analysis of vasp calculation☆36Updated last year
- ☆26Updated 6 months ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 weeks ago
- Scanning probe microscopy simulation tools based on CP2K☆14Updated 2 weeks ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- GUI4dft - first free SIESTA oriented GUI☆25Updated 2 weeks ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆37Updated last month
- Suite of Python scripts for Perturbo testing and postprocessing☆12Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- ASE density-functional tight-binding calculator☆67Updated 5 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated last week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated 2 months ago