Fig. 3: The clustering of 9 types of OIHP molecular dynamics (MD) trajectories.
From: Topological feature engineering for machine learning based halide perovskite materials design
Four feature generation schemes are considered, including XYZ-coordinates (A), traditional perovskite descriptors (TPD) (B), persistent Forman curvature (PFC)-based fingerprint (C), and persistent homology (PH)-based fingerprint (D). Each trajectory contains 1000 configurations and t-SNE model is used for clustering (of the last 500 configurations at equilibrium). The x-axis and y-axis are the two principal dimensions in the t-SNE model.
