A 40 Å cubic carbon supercell (~10887 atoms), nanocrystalline diamond.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.538 | 0.050 |
| after orient | 1.538 | 0.051 |
| after cleanup | 1.544 | 0.018 |
| after FIRE | 1.545 | 0.073 |
MACE-MP0 single point of the final structure: -8.285 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
