2 papers
cond-mat.mtrl-sci2026
3D Cloud Component Analysis of Atomic Structures
Pai Li
We present a method for decomposing atomic structures into physically meaningful components by converting discrete atomic coordinates into continuous three-dimensional density fiel…
cond-mat.mtrl-sci2026
Crystal Structure Prototype Identification via Element-Mapped Rotation-Invariant Descriptors
Pai Li
We present a method for identifying crystal structure prototypes from local atomic environments. A center atom and its neighbors within a distance-normalized cutoff are mapped to a…