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.
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Python package to analyse electron density & electrostatic potential grids
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