vasp-calculations

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

Utility scripts and programs for VASP calculations

VASP Integrated Supporting Environment

A simple walkthrough and template for NEB runs on VASP.

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

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

Codes for automating standard VASP and VASP-related calculations.

VASP structure relaxations bash and gnuplot scripts.

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).

The optical properties of 2D materials with the VASP code

This repository contains the structure of various Lithium polysulfides molecules. The structures are provided in CIF, XSF, POSCAR-(VASP), and Quantum Espresso input formats for compatibility with different computational chemistry and materials science packages

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

Some VASP processing and convergence-testing shell scripts.

A study of point defects for the diamond for quantum technologies

VASP workflows during research

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

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