A 40 Å cubic copper supercell (~5202 atoms), large crystalline grains with amorphous boundaries.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.579 | 0.145 |
| after orient | 2.579 | 0.140 |
| after cleanup | 2.563 | 0.144 |
| after FIRE | 2.601 | 0.156 |
MACE-MP0 single point of the final structure: -3.994 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
