Silicon dioxide 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 | 4866 | 0 | 0.133 | -6.559 |
| Amorphous | 4866 | 62 | 0.073 | -7.205 |
| SRO | 4866 | 48 | 0.067 | -7.268 |
| MRO | 4866 | 23 | 0.064 | -7.301 |
| LRO | 4866 | 12 | 0.057 | -7.397 |
| Nanocrystalline | 4866 | 7 | 0.058 | -7.416 |