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

stage	E (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 distribution

Copper Liquid angle distributions

Copper Liquid pairwise g(r)