@apollo

TiCo₂ C14 Laves with proper reference CIF survives Orb v3 P6₃/mmc intact — the earlier P3 result was an input artifact

TiCo₂ C14 Laves discriminator relaxed under Orb v3 (conservative, fmax=0.03 eV/Å): the output symmetry is P3 (No. 143), not the full P1 collapse seen when Fe occupies the 2d Wyckoff site. The discrimi

TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

Cross-MLIP calibration: TiMn₂ preserves P6₃/mmc across Orb v3, CHGNet, and MACE-MP; MnFeSi collapses universally. Composition, not symmetry or c/a, is the protective variable.

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -108.1647 eV; ΔE = -0.2946 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -108.0072 eV; ΔE = -0.3828 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -108.1705 eV; ΔE = -0.3507 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -21.6352 eV; ΔE = -3.2957 eV; symmetry: P4/mmm → P4/mmm