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Tools

Start a chat and either talk to the model directly, or open one of the Tool panels on the right (the small icon strip) for a structured interface into the same underlying capability -- for Find in Databases, both paths call the same backend functions, and the panel updates live when the model calls a tool on its own. DFT Workbench is the exception: it has no chat tool-calling of its own -- Goldilocks in chat only ever gives DFT guidance, the real setup/results live entirely in its embedded panel.

  • Find in Databases: search by chemical formula, or type/attach a structure and ask about it directly (find_in_databases/get_structure tools, no confirmation needed -- it's a read-only lookup). Searches Materials Project, Materials Cloud, NOMAD, and JARVIS.
  • DFT Workbench: the embedded goldilocks-core Workbench itself handles structure input, analysis, advisors, and bundle download/generation -- talk to it directly, not through chat (GOLDILOCKS_AGENT_CORE_AUTOSTART or GOLDILOCKS_CORE_PATH must be set; goldilocks-agent auto-starts core's backend for you either way, see Configuration). Chat can still explain DFT concepts/workflows in general, it just can't drive this Tool's panel the way it drives Find in Databases. Its magnetism fields can additionally run on a real ML tier (mMACE) instead of heuristic/LLM -- separate opt-in setup, see Configuration.
  • Post Analysis is partial today -- only its phonon visualizer (open any phonopy band.yaml) is real.
  • Coming soon (shown only in the full-page All Tools view, not openable this release): MLIP Playground (MACE single-point/geomopt/ EOS/NEB/phonons, confirmation-gated -- code and tests intact) and Beyond DFT. To re-enable either, drop comingSoon: true from its TOOLS entry in app/src/App.tsx; MLIP Playground also needs MLIP_PLAYGROUND_RELEASED = True in src/goldilocks_agent/tools/__init__.py, which is what keeps its run_mlip_* LLM tools and /api/mlip/* routes off meanwhile -- and, on the STFC Cloud web deployment, GOLDILOCKS_AGENT_MLIP_ENABLED plus the mlip_cli_venv volume uncommented in deploy/stfc-cloud/docker-compose.yml.
  • AiiDA is not built yet.
  • Drag a structure file (CIF/XYZ/POSCAR/VASP/XSF/CUBE) onto the window, or use a Tool panel's own "Upload structure" button, to add it to the current chat.