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Nanocrystalline

A 40 Å cubic strontium titanate supercell (~5130 atoms), large crystalline grains with amorphous boundaries.

strontium_titanate_nanocrystalline_generate.py reproduces this case.

Orientation refinement

MACE+wall relaxation

Energy

Strontium titanate Nanocrystalline MACE energy per atom
stageE (eV/atom)
after orientation refinement-7.284
after cleanup-7.493
after MACE-7.839

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

Strontium titanate Nanocrystalline bond length distributionStrontium titanate Nanocrystalline angle distributionsStrontium titanate Nanocrystalline pairwise g(r)