A 40 Å cubic carbon supercell (~6957 atoms), 80 % graphite / 20 % diamond grains.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.471 | 0.073 |
| after orient | 1.472 | 0.072 |
| after cleanup | 1.473 | 0.063 |
| after FIRE | 1.483 | 0.089 |
MACE-MP0 single point of the final structure: -8.158 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
