Carbon supercells (40 × 40 × 40 Å) across the sp²/sp³ mixing 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) |
|---|---|---|---|---|
| Graphite | 5974 | 25 | 0.067 | -8.501 |
| sp²-rich | 6957 | 21 | 0.089 | -8.158 |
| sp²-leaning | 7939 | 30 | 0.087 | -8.178 |
| sp³-leaning | 8922 | 22 | 0.089 | -8.125 |
| sp³-rich | 9905 | 22 | 0.082 | -8.124 |
| Diamond | 10887 | 20 | 0.073 | -8.285 |