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Visualizing Energy Landscapes through Manifold Learning
Physical Review X  (IF15.762),  Pub Date : 2021-11-05, DOI: 10.1103/physrevx.11.041026
Benjamin W. B. Shires, Chris J. Pickard

Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualize these surfaces is essential, but the high dimensionality of the corresponding configuration spaces makes this visualization difficult. Here, we present stochastic hyperspace embedding and projection (SHEAP), a method for energy landscape visualization inspired by state-of-the-art algorithms for dimensionality reduction through manifold learning, such as t-SNE and UMAP. The performance of SHEAP is demonstrated through its application to the energy landscapes of Lennard-Jones clusters, solid-state carbon, and the quaternary system C+H+N+O. It produces meaningful and interpretable low-dimensional representations of these landscapes, reproducing well-known topological features such as funnels and providing fresh insight into their layouts. In particular, an intrinsic low dimensionality in the distribution of local minima across configuration space is revealed.