Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
-
Updated
May 7, 2024 - Python
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
VASP Integrated Supporting Environment
Symmetry crystal combinatorial optimization program for crystal prediction.
calculate madelung potential from VASP CONTCAR file
Codes for automating standard VASP and VASP-related calculations.
An offline crystal library, which includes about tens of thousand structure calculated by VASP.
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
Finite differences toolbox to compute the magneto-electric tensor
Code for calculating elastic modulus with VASP
Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.
Calculate determined track direction of s, p or d (include atoms without spin ) band centers from VASP DOSCAR files using python 3.Bug fixed of d-band-center.py ref 'https://github.com/hitarth64/d-band-center'
scripts for simplifiing the usual work with results of VASP calculations
Add a description, image, and links to the vasp-calculations topic page so that developers can more easily learn about it.
To associate your repository with the vasp-calculations topic, visit your repo's landing page and select "manage topics."