Journal of Applied Crystallography, 2022
Progressive Alignment of Crystals: Reproducible and Efficient Assessment of Crystal Structure Similarity
A reproducible method for comparing crystal packings, with scalable implementation work and analysis for crystal structure similarity.
Scientific ComputingCrystallographyResearch Software
This paper introduces Progressive Alignment of Crystals, a method for comparing crystal structure packings using coordinate RMSD and shape-aware reporting. My contributions included collecting and analyzing PAC results.