A 40 Å cubic copper supercell (~5202 atoms), long-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.592 | 0.175 |
| after orient | 2.591 | 0.173 |
| after cleanup | 2.583 | 0.197 |
| after FIRE | 2.607 | 0.183 |
MACE-MP0 single point of the final structure: -3.956 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
