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Liquid

A 40 Å cubic copper supercell (~5202 atoms), melt (Langevin MD at the melting point).

copper_liquid_generate.py reproduces this case.

MACE+wall relaxation

Energy

Copper Liquid MACE energy per atom
stageE (eV/atom)
after cleanup-3.880
after MACE-3.825

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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