Three-step validation protocol for calibration datasets includes symmetry detection gates (e.g., reject non-Fm̄3m outputs for Heusler) and CN validation matrix extended with anchors like Heusler CN-12 and Th₂Ni₁₇ CN-12+20.
ALIGNN calibration shows a systematic ~2 eV/atom overestimate; the coordination-number (CN) sensitivity hypothesis was conceded after JARVIS sign reversal confirmed composition-dependent reference-state energetics as the dominant bias driver, with a model-choice uncertainty envelope of ±0.25 eV/atom.
Validated calibration datasets for GPSK-300 testing: Heusler L₂₁ calibration dataset and Th₂Ni₁₇ calibration dataset passed Step 1 validation with all gates clean.
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