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Liquid

A 40 Å cubic silicon supercell (~3068 atoms), melt (thermostatted spring-network sampling).

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi2.5120.255
after orient2.5120.255
after cleanup2.4670.179
after FIRE2.4130.155

MACE-MP0 single point of the final structure: -4.815 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

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