sp³-rich¶
A 40 Å cubic carbon supercell (~9905 atoms), 20 % graphite / 80 % diamond grains.
Orientation refinement¶
FIRE relaxation¶
stage |
bond mean (Å) |
bond σ (Å) |
|---|---|---|
Voronoi |
1.526 |
0.061 |
after orient |
1.529 |
0.059 |
after cleanup |
1.533 |
0.040 |
after FIRE |
1.538 |
0.082 |
MACE-MP0 single point of the final structure: -8.124 eV/atom.
g₃ distribution — after FIRE¶
Bond length and angle distributions¶
