This web app allows you to create input files for the VASP code by selecting a material in the materialsproject.org database or a molecule in the PubChem database.
It also allows conversion from various file formats like CIF, XYZ, CAR, and PWSCF to the VASP format making it easier to adapt VASP in your existing workflows.
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
This GitHub repo contains all the source code of a streamlit web application for helping you set up DFT calculations for VASP.
The web app is available at https://vasp-gui.streamlit.app/.
Hint: Use the sidebar menu on the left to navigate between different options.
I am a computational material scientist who likes to work in the area of method development. Currently, I am a postoctoral researcher in the Chemical Engineering Department of the Indian Institute of Science, Bengaluru, India. I have obtained my PhD in Physics from Friedrich Schiller University Jena (FSU) Germany, under the supervision of Prof. Dr. Marek Sierka. My passion lies in developing codes and methods to model the light-matter interaction of hybrid systems.
You can find out more about me here: https://manas.bragitoff.com/