A 40 Å cubic carbon supercell (~5974 atoms), nanocrystalline graphite.
Orientation refinement¶
FIRE relaxation¶
| stage | bond mean (Å) | bond σ (Å) |
|---|---|---|
| Voronoi | 1.430 | 0.048 |
| after orient | 1.429 | 0.047 |
| after cleanup | 1.430 | 0.034 |
| after FIRE | 1.464 | 0.067 |
MACE-MP0 single point of the final structure: -8.501 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
