Nanocrystalline¶

A 40 Å cubic copper supercell (~5202 atoms), large crystalline grains with amorphous boundaries.

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¶

Copper Nanocrystalline bond length distribution

Copper Nanocrystalline angle distributions

Copper Nanocrystalline pairwise g(r)