A 40 Å cubic silicon dioxide supercell (~4866 atoms), short-range order.
silicon_dioxide_sro_generate.py reproduces this case.
Orientation refinement¶
MACE+wall relaxation¶
Energy¶
| stage | E (eV/atom) |
|---|---|
| after orientation refinement | -6.518 |
| after cleanup | -6.889 |
| after MACE | -7.457 |
g₃ distributions¶
After cleanup
After MACE
Bond length and angle distributions¶
