Application of clustering techniques to electron-diffraction data: determination of unit-cell parameters

Acta Crystallogr A. 2012 Sep;68(Pt 5):536-46. doi: 10.1107/S0108767312026438. Epub 2012 Jul 20.

Abstract

A new approach to determining the unit-cell vectors from single-crystal diffraction data based on clustering analysis is proposed. The method uses the density-based clustering algorithm DBSCAN. Unit-cell determination through the clustering procedure is particularly useful for limited tilt sequences and noisy data, and therefore is optimal for single-crystal electron-diffraction automated diffraction tomography (ADT) data. The unit-cell determination of various materials from ADT data as well as single-crystal X-ray data is demonstrated.