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Liquid

A 40 Å cubic silicon supercell (~3068 atoms), melt (Langevin MD at the melting point).

silicon_liquid_generate.py reproduces this case.

MACE+wall relaxation

Energy

Silicon Liquid MACE energy per atom
stageE (eV/atom)
after cleanup-4.594
after MACE-4.711

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Silicon Liquid bond length distributionSilicon Liquid angle distributionsSilicon Liquid pairwise g(r)