StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks

Abstract

Accurately predicting the elastic properties of crystalline solids is vital for computational materials science. However, traditional atomistic-scale ab initio approaches are computationally intensive, especially for studying complex materials with a large number of atoms in a unit cell. We introduce a data-driven approach to efficiently predict the elastic properties of crystal structures using SE(3)-equivariant graph neural networks (GNNs). This approach yields important scalar elastic moduli with an accuracy comparable to that of recent data-driven studies. Importantly, our symmetry-aware GNN model also enables the prediction of the strain energy density (SED) and the associated elastic constants, the fundamental tensorial quantities that are significantly influenced by a material's crystallographic group. The model consistently distinguishes independent elements of SED tensors, in accordance with the symmetry of the crystal structures. Finally, our deep learning model possesses meaningful latent features, offering an interpretable prediction of the elastic properties.