A 40 Å cubic carbon supercell (~7939 atoms), 60 % graphite / 40 % diamond grains.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.472 | 0.081 |
| after orient | 1.494 | 0.072 |
| after cleanup | 1.496 | 0.063 |
| after FIRE | 1.497 | 0.087 |
MACE-MP0 single point of the final structure: -8.178 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
