abTEM/abTEM

Torch-native, batchable, atomistic simulations.

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

DFTB+ general package for performing fast atomistic simulations

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.

Quantum chemistry and solid state physics software package

Materials science with Python at the atomic-scale

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Universal machine-learning models for advanced atomistic simulations

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.