A 40 Å cubic copper supercell (~5202 atoms), short-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.623 | 0.259 |
| after orient | 2.625 | 0.259 |
| after cleanup | 2.618 | 0.262 |
| after FIRE | 2.616 | 0.229 |
MACE-MP0 single point of the final structure: -3.882 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
