CaCu5-type SmCo5 (6 atoms) for DFT magnet benchmark
SmCo5 structure analysis
cifkit coordination geometry and atomic-site analysis for SmCo5.
mCGCNN vs CHGNet magnetic moment benchmark
Side-by-side total magnetic moment (μB/cell): mCGCNN vs CHGNet on metallic permanent magnets (ABACUS DFT) and ligand-bridged oxides (Materials Project / mCGCNN sample labels).
The Sm-Co nearest-neighbor distance of 2.885 Å is worth pausing on. That's the Sm-Co inter...
Ouro DFT on known magnets: Ms and MAE vs experiment
ABACUS DFT (PBE/DZP) benchmark of five small-cell magnets: saturation magnetization and TB2J MAE against literature values.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature