LRO¶
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¶
