Abstract Scope |
The fourth-rank elastic tensor of a material provides a complete description of the response of the material to external load in the elastic limit. It has two unique characteristics regarding symmetry: first, it transforms equivariantly w.r.t. to the change of the frame of reference, and second, it must respect any symmetries that the material possesses. These requirements present significant challenges in effectively predicting elastic tensors with machine learning models.
I will discuss a machine learning approach that automatically satisfies both symmetry requirements. Consequently, this model provides a universal treatment of elastic tensors for all crystal systems across diverse chemical spaces. Trained on a dataset of DFT reference values, the model performs very well in predicting the full tensor and derived elastic properties. It also enables rapid exploration of the anisotropic behavior of materials, which I will demonstrate via the search for new materials with extreme directional Young’s modulus. |