A 40 Å cubic silicon supercell (~3068 atoms), short-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.432 | 0.205 |
| after orient | 2.434 | 0.205 |
| after cleanup | 2.443 | 0.163 |
| after FIRE | 2.410 | 0.145 |
MACE-MP0 single point of the final structure: -4.934 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
