{"repo":"Hello-QM/catgo-LRG","free":true,"listed":false,"github":"https://github.com/Hello-QM/catgo-LRG","clone":"git clone https://github.com/Hello-QM/catgo-LRG.git","description":"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.","language":"TypeScript","stars":185,"topics":["ase","catalysis","computational-chemistry","cp2k","dft","hpc","llm-agent","materials-science","orca","pymatgen"],"license":"AGPL-3.0","category":"ai-agents","readme_excerpt":"CatGo: an AI workbench for computational materials science 简体中文 · Try Online · Download Desktop · Docs & Tutorials CatGo brings the everyday tools of computational materials science into one workspace: an interactive 3D structure editor, CatBot for natural-language operations, a visual DAG workflow engine, remote-cluster access, job monitoring, and analysis of structures, trajectories, electronic properties, and catalysis results. It is designed for researchers who currently move between a structure builder, terminal, SSH/SFTP client, scheduler commands, log files, and plotting scripts. CatGo does not replace scientific judgment or provide licensed simulation codes and compute resources; it helps you prepare, inspect, run, and organize work in the environments you already use. CatGo draws on MatterViz by Janosh Riebesell: the 3D structure viewer, periodic table, and several core UI components originate from MatterViz, though they have been substantially modified in CatGo. On top of that foundation, CatGo adds the catalysis pipeline, workflow engine, HPC integration, CatBot, and plugin system. We are deeply grateful for the original work. What CatGo brings together Research task What you can do ----------------------------------- --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- View and edit structures Open crystals, molecules, surf","default_branch":null,"files":null,"tree":[],"storefront":"/r/Hello-QM","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/Hello-QM/catgo-LRG/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}