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MRO

A 40 Å cubic copper supercell (~5202 atoms), medium-range order.

copper_mro_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Copper MRO MACE energy per atom
stageE (eV/atom)
after orientation refinement-3.486
after cleanup-3.935
after MACE-3.997

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Copper MRO bond length distributionCopper MRO angle distributionsCopper MRO pairwise g(r)