Graph representation of crystals using Pointwise Distance Distributions.

17^th February 2023, 14:00
Jonathan Balasingham
Computer Science

Abstract

Use of graphs to represent crystal structures has become popular in recent years as they provide a natural translation from atoms and bonds to nodes and edges. Graphs capture structure, while remaining invariant to the symmetries that crystals display. Several works in property prediction, including those with state-of-the-art results, make use of the Crystal Graph. The present work offers a graph based on Pointwise Distance Distributions which retains symmetrical invariance, decreases computational load, and yields similar or better prediction accuracy on both experimental and simulated crystals.