pyiron - an integrated development environment (IDE) for computational materials science.
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
atomate2 is a library of computational materials science workflows
Manipulating VASP files with Python.
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.
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
A Python library for electronic structure pre/post-processing
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.
p4vasp, the VASP Visualization Tool
Phonon anharmonicity analysis from molecular dynamics
Defect structure-searching employing chemically-guided bond distortions
BandUP: Band Unfolding code for Plane-wave based calculations
Fermi surface generation, analysis and visualisation.
A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
Python package to analyse electron density & electrostatic potential grids
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Add a description, image, and links to the vasp topic page so that developers can more easily learn about it.
To associate your repository with the vasp topic, visit your repo's landing page and select "manage topics."