fig1

Clustering molecular energy landscapes by adaptive network embedding

Figure 1. Disconnectivity tree and Metadynamics-based embeddings for the Lennard-Jones cluster with eight atoms. Left: Disconnectivity tree of all local minima; Right: Embeddings for the local minima after applying the Metadynamics adjustment. Color scheme represents the potential energy; e.g., dark blue denotes the lowest, and red indicates the highest. Closely related minima have very similar or identical embeddings; e.g., both yellow minima are embedded at the yellow point on the right.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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