Carbon

Carbon supercells (40 × 40 × 40 Å) across the sp²/sp³ mixing axis, relaxed with the FIRE spring network.

Final FIRE structures

Energy across regimes

MACE-MP0 single-point energy of each FIRE-relaxed structure — directly comparable to the MACE refinement ladder.

Summary

regime	atoms	orient accepts	bond σ (Å)	MACE SP (eV/atom)
Graphite	5974	25	0.067	-8.501
sp²-rich	6957	21	0.089	-8.158
sp²-leaning	7939	30	0.087	-8.178
sp³-leaning	8922	22	0.089	-8.125
sp³-rich	9905	22	0.082	-8.124
Diamond	10887	20	0.073	-8.285

Per-regime pages

• Graphite
• sp²-rich
• sp²-leaning
• sp³-leaning
• sp³-rich
• Diamond