A 40 Å cubic silicon supercell (~3068 atoms), short-range order.
silicon_sro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
| stage | E (eV/atom) |
|---|---|
| after orientation refinement | -4.030 |
| after cleanup | -4.719 |
| after MACE | -5.037 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
