Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes.
Goals
Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls.
Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions.
Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets.
Reference material
Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean.
C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4).
Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K.
Acceptance criteria
All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason.
Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4.
Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set.
DFT relaxation and property computation completed; NEMAD Tc prediction executed.
Systematic bias correction and uncertainty propagation applied; candidates ranked.
Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.