A 40 Å cubic copper supercell (~5202 atoms), melt (thermostatted spring-network sampling).
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 2.759 | 0.363 |
| after orient | 2.759 | 0.363 |
| after cleanup | 2.626 | 0.278 |
| after FIRE | 2.641 | 0.301 |
MACE-MP0 single point of the final structure: -3.812 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
