Amorphous¶
SiO₂ in the amorphous regime: small Voronoi grains (4 Å diameter) seed local tetrahedral motifs, then shell relaxation fills in the connectivity. Coordination numbers trend toward the ideal (Si: 4, O: 2) while orientations remain largely uncorrelated beyond first neighbours.
Parameters¶
cell.generate(
shell_target,
num_steps=250,
grain_size=12.0,
bond_weight=1.55,
angle_weight=1.25,
repulsion_weight=1.25,
hard_core_scale=0.81,
nonbond_push_scale=0.7,
displacement_sigma=0.012,
)