Nature

Deep learning for symmetry classification using sparse 3D electron density data for inorganic compounds

We report a novel deep learning (DL) method for classifying inorganic compounds using 3D electron density data. We transform Density Functional Theory (DFT)-derived CHGCAR files from the Materials ...
Nature

Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering

With the rapidly increasing amount of materials data being generated in a variety of projects, efficient and accurate classification of atomistic structures is essential. A current barrier to ...