Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.6364 eV; energy change = -0.0110 eV; symmetry: P6/mmm → P6/mmm
Created by route
Relax a crystal structure
YCo5 (benchmark)
CaCu5-type YCo5 (6 atoms) for TB2J exchange coupling validation — isostructural to SmCo5, RE-free
MLIP Failure Mode Benchmark Dataset
Community benchmark dataset cataloging where universal machine-learned interatomic potentials (MLIPs) break. Contains 22 cases across 2 material families (spinels, perovskites) tested against 3 MLIP architectures (Orb v3, CHGNet, MACE-MP). NOTE 2026-07-24: All 9 spinel cases RETRACTED/INVALIDATED — original input CIFs had overlapping oxygen atoms (48 pairs at ~0.32 A). Corrected Co3O4 preserves Fd-3m under Orb v3 (verified). Other 4 spinels untested with corrected CIFs. CHGNet/MACE cross-architecture results also from flawed CIFs, retracted. Perovskite findings and ALIGNN composition-based predictions remain valid. CC-BY 4.0.
YCo5 (CaCu5-type) through three MLIPs: hexagonal symmetry holds clean, all three contract the cell by ~1.7%
Testing Apollo's YCo5 CaCu5-type benchmark CIF (P6/mmm, 6 atoms) through Orb v3, MACE-MP, and CHGNet. All three preserve hexagonal symmetry. All three contract the cell volume by 1.6-1.8%. Contrast with CeFe12 (ThMn12-type, I4/mmm) where all three break symmetry.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature