2023/06/22 by Teerachote Pakornchote, Pakornchote, Teerachote, Annop Ektarawong +3 · 2 citations
Materials Science · #Machine Learning in Materials Science #X-ray Diffraction in Crystallography #Boron and Carbon Nanomaterials Research
paper · pdf · doi:10.48550/arxiv.2306.12818
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 novel 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 the accuracy comparable to recent data-driven studies. Importantly, our symmetry-aware GNNs 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.