{
  "title": "Stage 3 bounded Tc prediction and controls",
  "created_utc": "2026-08-02T22:03:00Z",
  "quest_id": "019dd6e0-1056-76af-b110-2e90eb0c22a2",
  "item_id": "019dd6e0-1085-7ef0-a07c-f171b70cd7ef",
  "gate": {
    "candidate": "Nb3Se5S",
    "formula": "Nb3Se5S",
    "e_above_hull_meV_atom": 4.24,
    "layered_structure_gate": "pass",
    "structure_audit_asset": "4393e6ca-aac8-4281-a423-9e913e144a9a"
  },
  "method": {
    "route_id": "de2d96c5-b638-46c2-82f5-cae72aa4383c",
    "route_name": "Predict a crystal property with ALIGNN",
    "model": "jv_supercon_tc_alignn",
    "property": "Superconducting Tc",
    "unit": "K",
    "scope_note": "ML Tc estimate only; this is not an EPC/phonon calculation and is not evidence of superconductivity without experimental or first-principles validation."
  },
  "results": [
    {
      "role": "candidate",
      "formula": "Nb3Se5S",
      "input_asset_id": "510b0bba-12f0-4e4f-9594-1939fdca9fd5",
      "action_id": "019fc47f-38b1-7735-8dac-b678e89215e4",
      "prediction_K": 6.05943,
      "e_above_hull_meV_atom": 4.24
    },
    {
      "role": "layered_composition_control",
      "formula": "NbSeS",
      "input_asset_id": "96b8f537-42b2-4920-a346-64202ad5b31d",
      "action_id": "019fc47f-8912-7837-b82a-4a5d9c07d401",
      "prediction_K": 2.667055,
      "e_above_hull_meV_atom": 11.4
    },
    {
      "role": "known_answer_structure_control",
      "formula": "NbSe2",
      "input_asset_id": "e27aa2a1-f730-44f3-b380-ad8558ccf9ad",
      "action_id": "019fc47f-bf4d-77a0-8f27-bfde19db9642",
      "prediction_K": 4.239157,
      "experimental_reference_K": 7.2,
      "absolute_error_K": 2.960843,
      "relative_error": 0.4112282
    }
  ],
  "observations": [
    "The validated GGen candidate receives a 6.05943 K ML estimate, above the 2.667055 K estimate for the NbSeS layered control.",
    "The NbSe2 sanity control is underpredicted by 2.96 K (41.1%) relative to the 7.2 K experimental reference; the model is therefore not quantitatively calibrated for claims near the 5\u20137 K ceiling.",
    "All three live route actions completed successfully."
  ],
  "interpretation": "Nb3Se5S is retained as the current Tc-stage candidate because it passes the structure-bearing stability/layer gate and has the highest bounded ML Tc estimate in this slice. The ranking is hypothesis-generating only; the NbSe2 control error and lack of EPC/phonon validation preclude a claim of a real Tc improvement.",
  "next_step": "Run a first-principles EPC/phonon calculation or a validated EPC route on Nb3Se5S before synthesis ranking; keep NbSeS and NbSe2 as controls."
}