About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

Manipulating VASP files with Python.

atomate2 is a library of computational materials science workflows

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

A Python library for electronic structure pre/post-processing

Phonon anharmonicity analysis from molecular dynamics

Defect structure-searching employing chemically-guided bond distortions

Fermi surface generation, analysis and visualisation.

Python package to analyse electron density & electrostatic potential grids

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

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

Generate random alloys and compute various properties

A simple way to calculate Gibbs free energy from Vasp calculations

A plugin to AiiDA for running simulations with VASP

Band structure unfolding made easy!

Modeling and Crystallographic Utilities

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

quick analysis of vasp calculation