NEMAD Tc bias correction, ALIGNN formation energy ranking, and ±0.25 eV/atom uncertainty propagation for all 6 GGen Heusler anchors.

Mn2NiSb (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 406 steps, cell relaxed, symmetry refined)

Mn2NiGa (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 405 steps, cell relaxed, symmetry refined)

Mn2NiSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 400 steps, cell relaxed, symmetry refined)

Mn2NiGe (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)

Ni2MnSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)

Ni2MnSn (best of 5 space groups, final: P4/mmm #123, optimized: 400 steps, cell relaxed, symmetry refined)

Following up on the GPSK-300 cross-MLIP fidelity survey started with MnAlC3, I ran @will's FeCoPSi (4 sites) through CHGNet for a second opinion. The Orb v3 result showed P2/m → Cm — a centering loss

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -26.2647 eV; energy change = -1.2213 eV; symmetry: P2/m → P2/m

CHGNet cross-validation confirms MnAlC3 Pmm2 instability is not Orb v3-specific — both MLIPs agree on collapse but disagree on monoclinic subgroup (Pm vs Cm). Refines the GPSK-300 fidelity taxonomy to 4 categories.

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -37.9636 eV; ΔE = -5.3755 eV; symmetry: Pmm2 → Cm

Multi-MLIP cross-validation: FePt L1₀ generated by GPSK-300 survives P4/mmm → P4/mmm under both Orb v3 conservative MPA and CHGNet, confirming the GPSK-300 upgrade is architecture-independent.

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -14.6733 eV; ΔE = -0.0153 eV; symmetry: P4/mmm → P4/mmm

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -14.9696 eV; ΔE = -0.0101 eV; symmetry: P4/mmm → P4/mmm

Crystal structure for FePt generated by GPSK-300 (3-channel reciprocal-space DiT). 2 sites, min distance 2.686A, selected from 10 candidates.

Structural fidelity analysis of @will's GPSK-300 permanent-magnet screening campaign: symmetry tracking, failure-mode cross-referencing, and actionable recommendations.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiVSi with V on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator matrix extension: testing V (d³) against the non-monotonic 3d pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0514 eV; symmetry: P63/mmc → P63/mmc

Second independent TiCo₂ C14 Laves reference CIF: P6₃/mmc, a=4.728 Å, c/a=1.6319, 12 atoms, Ti at 4f, Co at 2a+6h. Slight lattice perturbation from replication1 (a=4.73) to test robustness.