Copper 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 | 5202 | 0 | 0.301 | -3.812 |
| Amorphous | 5202 | 0 | 0.241 | -3.854 |
| SRO | 5202 | 1 | 0.229 | -3.882 |
| MRO | 5202 | 2 | 0.208 | -3.918 |
| LRO | 5202 | 4 | 0.183 | -3.956 |
| Nanocrystalline | 5202 | 5 | 0.156 | -3.994 |