sp³ nanocrystalline¶

A 40 Å cubic carbon supercell (~10887 atoms), diamond-like (4-coordinate) grains.

carbon_sp3_nc_generate.py reproduces this case.

MACE+wall relaxation¶

Energy¶

Carbon sp³ nanocrystalline MACE energy per atom

stage	E (eV/atom)
after orientation refinement	-8.026
after cleanup	-8.181
after MACE	-8.626

g₃ distributions¶

After cleanup

After MACE

Bond length and angle distributions¶

Carbon sp³ nanocrystalline bond length distribution

Carbon sp³ nanocrystalline angle distributions

Carbon sp³ nanocrystalline pairwise g(r)