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Amorphous

A 40 Å cubic silicon dioxide supercell (~4866 atoms), fully disordered, grain-free.

silicon_dioxide_amorphous_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon dioxide Amorphous MACE energy per atom
stageE (eV/atom)
after orientation refinement-6.157
after cleanup-6.675
after MACE-7.398

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Silicon dioxide Amorphous bond length distributionSilicon dioxide Amorphous angle distributionsSilicon dioxide Amorphous pairwise g(r)