rashidrafeek / Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
☆18Updated 5 years ago
Alternatives and similar repositories for Quantum-ESPRESSO-scripts:
Users that are interested in Quantum-ESPRESSO-scripts are comparing it to the libraries listed below
- Interfacial Phonon code☆26Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆18Updated 5 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 4 months ago
- TDEP Tutorials☆26Updated 3 months ago
- python workflow for GW-BSE calculation☆27Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 6 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- ☆18Updated 3 months ago
- ☆20Updated last year
- ☆25Updated 3 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆24Updated 11 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆25Updated 6 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated 11 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆19Updated 2 years ago
- ☆16Updated 3 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- ☆11Updated 5 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago