A 40 Å cubic silicon supercell (~3068 atoms), long-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.396 | 0.155 |
| after orient | 2.399 | 0.155 |
| after cleanup | 2.405 | 0.132 |
| after FIRE | 2.398 | 0.125 |
MACE-MP0 single point of the final structure: -5.044 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
