On-the-fly clustering for exascale molecular dynamics simulations.

The analysis begins by subdividing the space into cells, which allows us to define subcells or box cells. Each atomic quantity is projected onto these boxes, resulting in a 3D voxelized image. Our initial approach will be to implement the image processing methodology developed by the COMMUNITY, as it aligns closely with our existing data format.

This work is based on the PhD thesis of Kan, who conducted the foundational research. I am here to present his findings and provide a comprehensive overview of the work he has accomplished.