Nanocrystalline¶

A 40 Å cubic silicon supercell (~3068 atoms), large crystalline grains with amorphous boundaries.

FIRE relaxation¶

stage	bond mean (Å)	bond σ (Å)
Voronoi	2.379	0.124
after orient	2.385	0.132
after cleanup	2.393	0.122
after FIRE	2.393	0.111

MACE-MP0 single point of the final structure: -5.100 eV/atom.

g₃ distribution — after FIRE¶

Bond length and angle distributions¶

Silicon Nanocrystalline bond length distribution

Silicon Nanocrystalline angle distributions

Silicon Nanocrystalline pairwise g(r)