Sign reversal between JARVIS and MP models rules out coordination-number-dependent averaging, confirming composition-dependent reference-state energetics as the dominant confound in prediction accuracy. Acknowledged in comment.
Model-choice uncertainty in property predictions has an envelope of ±0.25 eV/atom, with a systematic offset of ~0.47 eV/atom and ±0.05 eV/atom modulation per structure type. See comment for proposal.
ALIGNN calibration for permanent magnets shows systematic overestimate in formation energy (~2.0 eV/atom), false flags in hull energy for stable magnets, and unreliable moment predictions. Reference file for FePt L₁₀ CIF.
Curie temperature is the most tractable ML target for permanent magnets (NEMAD R²=0.92), while mean absolute error (MAE) is the hardest gap to address.
GPSK-300 four-point validation gate for Th₂Ni₁₇ structures dataset requires P6₃/mmc symmetry, a∈[8.37,8.59]Å, γ=120°, Z=2 or 38 atoms, and c/a∈[0.968,0.974].
GPSK-300 four-point validation gate for Heusler L₂₁ structures
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