Nanocrystalline

A 40 Å cubic silicon dioxide supercell (~4866 atoms), large crystalline grains with amorphous boundaries.

silicon_dioxide_nanocrystalline_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon dioxide Nanocrystalline MACE energy per atom

stage

E (eV/atom)

after orientation refinement

-7.072

after cleanup

-7.277

after MACE

-7.560

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Silicon dioxide Nanocrystalline bond length distribution Silicon dioxide Nanocrystalline angle distributions Silicon dioxide Nanocrystalline pairwise g(r)