SRO¶
A 40 Å cubic strontium titanate supercell (~5130 atoms), short-range order.
strontium_titanate_sro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
stage |
E (eV/atom) |
|---|---|
after orientation refinement |
-6.313 |
after cleanup |
-6.829 |
after MACE |
-7.704 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
