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Amorphous

A 40 Å cubic copper supercell (~5202 atoms), fully disordered, grain-free.

copper_amorphous_generate.py reproduces this case.

MACE+wall relaxation

Energy

Copper Amorphous MACE energy per atom
stageE (eV/atom)
after cleanup-3.880
after MACE-3.974

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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