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MRO

A 40 Å cubic silicon supercell (~3068 atoms), medium-range order.

silicon_mro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon MRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-4.471
after cleanup-4.865
after MACE-5.104

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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