A 40 Å cubic copper supercell (~5202 atoms), medium-range order.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.608 | 0.218 |
| after orient | 2.606 | 0.215 |
| after cleanup | 2.602 | 0.234 |
| after FIRE | 2.611 | 0.208 |
MACE-MP0 single point of the final structure: -3.918 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
