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MRO

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

silicon_dioxide_mro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon dioxide MRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-6.756
after cleanup-7.022
after MACE-7.500

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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