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Liquid

A 40 Å cubic silicon dioxide supercell (~4866 atoms), melt (Langevin MD at the melting point).

silicon_dioxide_liquid_generate.py reproduces this case.

MACE+wall relaxation

Energy

Silicon dioxide Liquid MACE energy per atom
stageE (eV/atom)
after cleanup-5.571
after MACE-6.472

g₃ distributions

After cleanup

After MACE

Bond length and angle distributions

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