Dataset for "Automated Identification of Bulk Structures, Two-Dimensional Materials, and Interfaces Using Symmetry-Based Clustering"

The zip file includes XYZ files and topology data for the stacked 2D structures and grain boundaries analyzed in the article "Automated Identification of Bulk Structures, Two-Dimensional Materials, and Interfaces Using Symmetry-Based Clustering".

The zip file is organized into two main folders: one for stacked 2D structures and another for grain boundaries. Each folder contains a subfolder with XYZ files that provide structural information and a topology subfolder that includes data such as atomic cluster assignments and unit cell information for each cluster.

For the stacked structures, the file names indicate the materials from which the structures are built. Materials are separated by underscores ( _ ), and their order in the file name corresponds to their order in the topology file. For the grain boundaries, the file names include the grain orientation, specified as Miller indices.

Detailed information on the methodology and analysis can be found in the “Methods” section of the article.