Mixed sp²/sp³¶

A 40 Å cubic carbon supercell (~8431 atoms), interleaved sp²/sp³ grains.

carbon_mixed_nc_generate.py reproduces this case.

MACE+wall relaxation¶

Energy¶

Carbon Mixed sp²/sp³ MACE energy per atom

stage	E (eV/atom)
after orientation refinement	-8.060
after cleanup	-8.180
after MACE	-8.632

g₃ distributions¶

After cleanup

After MACE

Bond length and angle distributions¶

Carbon Mixed sp²/sp³ bond length distribution

Carbon Mixed sp²/sp³ angle distributions

Carbon Mixed sp²/sp³ pairwise g(r)