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Silicon

Silicon supercells (40 × 40 × 40 Å) across the amorphous → nanocrystalline axis, refined with MACE-MP0.

Final MACE structures

Energy across regimes

Silicon energy per atom across regimes

Summary

regimeatomsorient acceptsfinal E (eV/atom)
Liquid30680-4.711
Amorphous30680-4.978
SRO306839-5.037
MRO306860-5.104
LRO306821-5.138
Nanocrystalline306820-5.182

Per-regime pages