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Use of graphs to represent crystal structures has become popular in recentyears as they provide a natural translation from atoms and bonds to nodes andedges. Graphs capture structure, while remaining invariant to the symmetriesthat crystals display. Several works in property prediction, including thosewith state-of-the-art results, make use of the Crystal Graph. The present workoffers a graph based on Point-wise Distance Distributions which retainssymmetrical invariance, decreases computational load, and yields similar orbetter prediction accuracy on both experimental and simulated crystals.

Compact Graph Representation of crystal structures using Point-wise Distance Distributions