catgo-LRG

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. Maintained by Hello-QM on GitHub, where it has earned 164 stars from the community.

It's actively developed around ase, catalysis, computational-chemistry, and is a solid reference for anyone building with these tools.