Silicon

Silicon supercells (40 × 40 × 40 Å) across the amorphous → nanocrystalline axis, relaxed with the FIRE spring network.

Final FIRE structures

Energy across regimes

MACE-MP0 single-point energy of each FIRE-relaxed structure — directly comparable to the MACE refinement ladder.

Silicon FIRE structures scored with MACE

Summary

regime

atoms

orient accepts

bond σ (Å)

MACE SP (eV/atom)

Liquid

3068

0

0.155

-4.815

Amorphous

3068

0

0.156

-4.883

SRO

3068

38

0.145

-4.934

MRO

3068

60

0.137

-4.998

LRO

3068

21

0.125

-5.044

Nanocrystalline

3068

20

0.111

-5.100

Per-regime pages