LRO¶
A 40 Å cubic copper supercell (~5202 atoms), long-range order.
copper_lro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
stage |
E (eV/atom) |
|---|---|
after orientation refinement |
-3.710 |
after cleanup |
-3.964 |
after MACE |
-4.015 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
