Lonitch / qeAPILinks
An API btw Quantum ESPRESSO and Python
☆19Updated 3 years ago
Alternatives and similar repositories for qeAPI
Users that are interested in qeAPI are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- Package for investigation of mulitlayer 2D heterostructures' lattices (Work in progress!)☆22Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 10 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- ☆22Updated 2 years ago
- Modeling and Crystallographic Utilities☆50Updated 2 years ago
- ☆26Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Visualize vibrational modes from VASP calculations☆43Updated 7 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- quick analysis of vasp calculation☆37Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated last year
- Interfacial Phonon code☆28Updated 3 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Band structure unfolding made easy!☆54Updated 2 weeks ago
- ☆17Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 8 months ago
- Automatic search for the most stable magnetic state of a given structure☆24Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- Script to generate distorted perovskite structures☆12Updated last year
- TDEP Tutorials☆32Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Tutorial files for alamode☆13Updated last year