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Nanocrystalline

A 40 Å cubic copper supercell (~5202 atoms), large crystalline grains with amorphous boundaries.

copper_nanocrystalline_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Copper Nanocrystalline MACE energy per atom
stageE (eV/atom)
after orientation refinement-3.878
after cleanup-3.997
after MACE-4.035

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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