On Strong Scaling and Open Source Tools for Analyzing Atom Probe Tomography Data

Atom probe tomography (APT) has matured to a versatile nanoanalytical characterization tool with applications that range from materials science to geology and possibly beyond. Already, well over 100 APT microscopes exist worldwide. Information from the APT data requires a post-processing of the reconstructed point cloud which is realized via basic implementations of data science methods, mostly executed with proprietary software. Limitations of the software have motivated the APT community to develop supplementary post-processing tools to cope with increasing method complexity and higher quality demands: examples are how to improve method transparency, how to support batch processing capabilities, and how to document more completely the methods and computational workflows to better align with the FAIR data stewardship principles. One gap in the APT software tool landscape has been a collection of open tools which support scientific computing hardware. Here, we introduce PARAPROBE, an open source, efficient tool for the scientific computing of APT data. We show how to process several computational geometry, spatial statistics, and clustering tasks performantly for datasets as large as two billion ions. Our parallelization efforts yield orders of magnitude performance gains and deliver batch processing capabilities. We contribute these tools in an effort to open up APT data mining and simplify it to make tools for rigorous quantification, sensitivity analyses, and cross-method benchmarking available to practitioners.