crystal-code-tools / CRYSTALpytools
This repository contains functions to be used with CRYSTAL.
☆19Updated 5 months ago
Alternatives and similar repositories for CRYSTALpytools:
Users that are interested in CRYSTALpytools are comparing it to the libraries listed below
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 3 months 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
- Band structure unfolding made easy!☆50Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 2 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 3 years ago
- ☆36Updated 5 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆25Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 3 weeks ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 months ago
- python workflow for GW-BSE calculation☆27Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆32Updated last week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated last month
- Interfacial Phonon code☆26Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- ☆52Updated last week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆30Updated last year
- Site-Occupation Disorder☆42Updated 2 weeks ago
- ☆50Updated 2 years ago
- Defect analysis modules for pymatgen☆48Updated this week