Liquid¶
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¶