https://github.com/hello-qm/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.

ase catalysis computational-chemistry cp2k dft hpc llm-agent materials-science orca pymatgen structure-viewer sveltekit tauri threejs vasp

Last synced: 16 May 2026