Communications Materials (Sep 2021)

A geometric-information-enhanced crystal graph network for predicting properties of materials

  • Jiucheng Cheng,
  • Chunkai Zhang,
  • Lifeng Dong

DOI
https://doi.org/10.1038/s43246-021-00194-3
Journal volume & issue
Vol. 2, no. 1
pp. 1 – 11

Abstract

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Graph neural networks are an accurate machine learning-based approach for property prediction. Here, a geometric-information-enhanced crystal graph neural network is demonstrated, which accurately predicts the formation energy and band gap of crystalline materials.