A 40 Å cubic copper supercell (~5202 atoms), short-range order.
copper_sro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
| stage | E (eV/atom) |
|---|---|
| after orientation refinement | -3.241 |
| after cleanup | -3.904 |
| after MACE | -3.980 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
