A 40 Å cubic carbon supercell (~8922 atoms), 40 % graphite / 60 % diamond grains.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.506 | 0.073 |
| after orient | 1.512 | 0.068 |
| after cleanup | 1.514 | 0.056 |
| after FIRE | 1.516 | 0.089 |
MACE-MP0 single point of the final structure: -8.125 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
