Edge-based Tensor prediction via graph neural networks

Abstract

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the density functional theory (DFT). However, there is currently a lack of a general MPNN framework for directly predicting the tensor properties of the crystals. In this work, a general framework for the prediction of tensor properties was proposed: the tensor property of a crystal can be decomposed into the average of the tensor contributions of all the atoms in the crystal, and the tensor contribution of each atom can be expanded as the sum of the tensor projections in the directions of the edges connecting the atoms. On this basis, the edge-based expansions of force vectors, Born effective charges (BECs), dielectric (DL) and piezoelectric (PZ) tensors were proposed. These expansions are rotationally equivariant, while the coefficients in these tensor expansions are rotationally invariant scalars which are similar to physical quantities such as formation energy and band gap. The advantage of this tensor prediction framework is that it does not require the network itself to be equivariant. Therefore, in this work, we directly designed the edge-based tensor prediction graph neural network (ETGNN) model on the basis of the invariant graph neural network to predict tensors. The validity and high precision of this tensor prediction framework were shown by the tests of ETGNN on the extended systems, random perturbed structures and JARVIS-DFT datasets. This tensor prediction framework is general for nearly all the GNNs and can achieve higher accuracy with more advanced GNNs in the future.