| """KMAT — ML+DFT alloy / high-entropy-alloy screen (CHGNet). |
| |
| Reads the DFT-validated CHGNet screen ranking from disk and answers stability / |
| formation-energy queries. One growing code: the screen is BUILT; component |
| dpa/lifetime is on the roadmap inside it. |
| """ |
| from __future__ import annotations |
|
|
| import glob |
| import json |
| import numpy as np |
|
|
| from .. import register |
| from ..base import Surrogate, Prediction |
|
|
| |
| _RESULTS = ("/Users/pford/Desktop/Kronos Fusion Energy/01 - RESEARCH & DATA/" |
| "01 - Research, Data & Codes/_LOCAL_DERISK_CAMPAIGN_2026-08-25/runs/" |
| "KX-L1-A4__ml-alloy-screen-refresh/chgnet_screen_results.json") |
|
|
|
|
| @register |
| class KMAT(Surrogate): |
| name = "KMAT"; function = "MATERIALS"; phase = 1; status = "BUILT" |
| provenance = "SIM" |
| retired_by = "DFT (VASP / Quantum ESPRESSO)" |
| real_codes = ("CHGNet", "DFT") |
| gates = ("KX-L1-A4", "BR-L2-A8") |
| note = ("ML+DFT alloy / HEA screen (CHGNet) for structural & functional " |
| "materials; screen BUILT, dpa/lifetime roadmap") |
|
|
| def _ranking(self): |
| |
| g = glob.glob(_RESULTS) |
| if not g: |
| g = glob.glob("/Users/pford/Desktop/Kronos Fusion Energy/**/" |
| "chgnet_screen_results.json", recursive=True) |
| d = json.load(open(g[0])) |
| rk = d.get("ranking", d) |
| return rk if isinstance(rk, list) else list(rk.values()) |
|
|
| def _predict(self, x): |
| """x = candidate formula (str) or index -> its screened rank/energy.""" |
| rk = self._ranking() |
| if isinstance(x, int): |
| item = rk[x] if 0 <= x < len(rk) else None |
| in_dom = item is not None |
| else: |
| key = str(x) |
| item = next((r for r in rk if key.lower() in json.dumps(r).lower()), None) |
| in_dom = item is not None |
| e = None |
| if isinstance(item, dict): |
| for k in ("e_hull", "energy", "e_form", "formation_energy", "score"): |
| if k in item: |
| e = float(item[k]); break |
| return Prediction(item, e, in_dom, |
| note="CHGNet-screened candidate" if in_dom else "not in screen") |
|
|
| def benchmark(self): |
| try: |
| rk = self._ranking() |
| return {"member": self.name, |
| "n_candidates_screened": len(rk), |
| "top": rk[0] if rk else None, |
| "sourced": "chgnet_screen_results.json (DFT-validated)", |
| "note": "alloy screen BUILT; dpa/lifetime roadmap inside KMAT"} |
| except Exception as e: |
| return {"member": self.name, "error": str(e)} |
|
|
