A 40 Å cubic carbon supercell (~9905 atoms), 20 % graphite / 80 % diamond grains.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.526 | 0.061 |
| after orient | 1.529 | 0.059 |
| after cleanup | 1.533 | 0.040 |
| after FIRE | 1.538 | 0.082 |
MACE-MP0 single point of the final structure: -8.124 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
