Figure 5
The clustering of 9 types of OIHP molecular dynamics (MD) trajectories. Three feature generation schemes are considered, including (a) \(XYZ\)-coordinates, (b) Discrete Dirac at 3.5Å and (c) Persistent Dirac. 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 components obtained from the t-SNE model.
