Amorphous¶
A 40 Å cubic strontium titanate supercell (~5130 atoms), fully disordered, grain-free.
strontium_titanate_amorphous_generate.py reproduces this case.
MACE+wall relaxation¶
Energy¶
stage |
E (eV/atom) |
|---|---|
after cleanup |
-6.357 |
after MACE |
-7.567 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
