sp³-leaning¶
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¶
