Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms

Computational methods and machine learning algorithms for automatic information extraction are crucial to enable data-driven materials science. These approaches are changing materials characterization and analytics, which often require a user-specified threshold to e.g. detect structure or symmetries in structures with defects. Here, we present a machine learning-based approach that directly works on the original periodic arrangements of atoms based on a three-dimensional convolutional neural network without any transformation of descriptors. Our approach shows a high classification accuracy and tolerance to the presence of random displacements and missing atoms. Experimentally, we successfully reconstruct the ordered L12 precipitates extracted from atom probe tomography data, consistent with segmentation based on isocomposition surfaces. The convolutional layers are essential for the simultaneous identification of compositional and structural information, which also give rise to its high tolerance. Our work advances machine learning-based crystal structure identification for incomplete crystal structural data.

Automated summary

Computational methods and machine learning algorithms are crucial for automatic information extraction in materials science. A machine learning-based approach working directly on original periodic atom arrangements shows high accuracy and tolerance to random displacements and missing atoms. This approach successfully reconstructs ordered L12 precipitates and advances crystal structure identification for incomplete data.