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Nanocrystalline

A 40 Å cubic silicon supercell (~3068 atoms), large crystalline grains with amorphous boundaries.

silicon_nanocrystalline_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Silicon Nanocrystalline MACE energy per atom
stageE (eV/atom)
after orientation refinement-4.856
after cleanup-5.028
after MACE-5.182

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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