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¶
