A 40 Å cubic strontium titanate supercell (~5130 atoms), long-range order.
strontium_titanate_lro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
| stage | E (eV/atom) |
|---|---|
| after orientation refinement | -7.137 |
| after cleanup | -7.372 |
| after MACE | -7.818 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
