Building CatGO — an open-source (AGPL-3.0), AI-agent-driven desktop workbench for computational materials science & catalysis. Looking for contributors and design partners.
Computational materials & catalysis work still spans a chain of disconnected tools and hand-written input decks. CatGO collapses it into one agent-driven environment (Tauri desktop app + VS Code extension):
• Agent-driven workflow — the agent pulls structures from OPTIMADE/PubChem, edits them, builds slabs / adsorption sites / nanotubes / heterostructures, generates VASP·QE·LAMMPS inputs, and authors visual DAG workflows.
• Use any agent — drive CatGO from the built-in CatBot, or from external agents (Claude Code, OpenAI Codex, Gemini) through CatGO's MCP server and five skill packs; also Ollama / OpenAI-compatible APIs.
• Real workflow engine — natively executes VASP / CP2K / ORCA (DFT), LAMMPS (MD), ML potentials (MACE/CHGNet/M3GNet), and xTB.
• Catalysis built in — OER / NRR / CO2RR pathways, volcano plots, free-energy and energy diagrams.
• Integrated terminal + SSH/HPC — real PTY terminal; SSH with OTP / jump-host / SOCKS5; submits to HPC via SLURM / PBS with job and convergence monitoring.
• Structure & trajectory — 3D editor, MD/NEB/IRC trajectory playback, cross-PBC bonding; one-click zero-LLM Quick-Build recipes lower the barrier for experimentalists moving into DFT.
• Try it instantly — hosted web version at https://app.catgo-ucsd.org (zero install); plus cross-platform VS Code extension, Linux server binary, and HPC bundle on GitHub Releases.
• Gesture & voice control — MediaPipe webcam hand tracking (open-palm rotate, pinch zoom, point-to-select) and bilingual EN/中文 voice commands with TTS feedback and an offline mode (Silero VAD + local Whisper).