sp²-rich¶
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¶
