Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -175.6254 eV; energy change = -0.1641 eV; symmetry: Pnma → Pnma
Created by route
Relax a crystal structure
LaMnO3_orthorhombic_Pnma.cif
LaMnO3 orthorhombic perovskite (Pnma, 20 atoms) with cooperative Jahn-Teller distortion on Mn3+. Mn-O bonds: 2x1.93, 2x1.97, 2x2.18 Å. For MLIP benchmark symmetry preservation test.
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.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature