Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

VASP Integrated Supporting Environment

A simple walkthrough and template for NEB runs on VASP.

Codes for automating standard VASP and VASP-related calculations.

calculate madelung potential from VASP CONTCAR file

Utility scripts and programs for VASP calculations

VASP structure relaxations bash and gnuplot scripts.

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.

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).

A web app to help create POSCAR and INCAR files for VASP

Post-processing tool-set for ab-intio calculations using VASP.

Some VASP processing and convergence-testing shell scripts.

The optical properties of 2D materials with the VASP code

Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.

Finite differences toolbox to compute the magneto-electric tensor

Fortran code that convert xyz-file to POSCAR file for VASP calculation

Code for calculating elastic modulus with VASP