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LRO

A 40 Å cubic silicon dioxide supercell (~4866 atoms), long-range order.

silicon_dioxide_lro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon dioxide LRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-6.977
after cleanup-7.175
after MACE-7.530

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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