LaMnO3_orthorhombic_Pnma.cif

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -175.6254 eV; energy change = -0.1641 eV; symmetry: Pnma → Pnma

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -160.8636 eV; energy change = -0.1820 eV; symmetry: Pnma → Pnma

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -160.8785 eV; energy change = -0.2015 eV; symmetry: Pnma → Pnma

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.

Benchmarking cooperative Jahn-Teller distortion preservation in LaMnO3 (Pnma) through three universal MLIPs. All three preserve symmetry and JT amplitude within 0.5% of input. Cell volume overestimated by 3.2-3.6%.