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Liquid

A 40 Å cubic strontium titanate supercell (~5130 atoms), melt (Langevin MD at the melting point).

strontium_titanate_liquid_generate.py reproduces this case.

MACE+wall relaxation

Energy

Strontium titanate Liquid MACE energy per atom
stageE (eV/atom)
after cleanup-6.357
after MACE-6.915

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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