Carbon¶
Carbon supercells (40 × 40 × 40 Å) across the sp²/sp³ mixing axis, refined with MACE-MP0.
Final MACE structures¶
Energy across regimes¶
Summary¶
regime |
atoms |
orient accepts |
final E (eV/atom) |
|---|---|---|---|
5974 |
25 |
-8.691 |
|
8431 |
17 |
-8.632 |
|
10887 |
20 |
-8.626 |