Strontium titanate

Strontium titanate 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.

Strontium titanate FIRE structures scored with MACE

Summary

regime

atoms

orient accepts

bond σ (Å)

MACE SP (eV/atom)

Liquid

5130

0

0.200

-6.968

Amorphous

5130

17

0.207

-7.004

SRO

5130

25

0.203

-7.143

MRO

5130

10

0.183

-7.373

LRO

5130

8

0.173

-7.467

Nanocrystalline

5130

6

0.166

-7.517

Per-regime pages