Liquid Water and Interfacial, Cubic, and Hexagonal Ice Classification through Eclipsed and Staggered Conformation Template Matching

We propose a novel method based on template matching for the recognition of liquid water, cubic ice (ice Ic), hexagonal Ih), clathrate hydrates, and different interfacial structures in atomistic coarse-grained simulations water ice. The two matrices represent staggered eclipsed conformations, which are building blocks crystals. algorithm is rotationally invariant highly robust against imperfections structure, its sensitivity recognizing ice-like can be tuned applications. Unlike most other algorithms, it discriminate between cubic, hexagonal, clathrate, mixed, types therefore well suited to study complex systems heterogeneous nucleation.