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.
GitHub repository with 96 stars and 11 forks.
Language: TypeScript
Topics: ase, catalysis, computational-chemistry, cp2k, dft, hpc, llm-agent, materials-science, orca, pymatgen