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.
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 |