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Amorphous

A 40 Å cubic silicon supercell (~3068 atoms), fully disordered, grain-free.

silicon_amorphous_generate.py reproduces this case.

MACE+wall relaxation

Energy

Silicon Amorphous MACE energy per atom
stageE (eV/atom)
after cleanup-4.594
after MACE-4.978

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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