MRO¶
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¶
