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.
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 |