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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
stageE (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 distributionSilicon dioxide Nanocrystalline angle distributionsSilicon dioxide Nanocrystalline pairwise g(r)