sp²-leaning¶
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¶
