Crystal Lattice Parametric Identification Based on Analysis of Isosurface Configurations

The paper deals with the approach to crystal lattice identification based on analysis of isosurface configurations. This method allows to estimate the relative positioning of nodes inside a unit cell, which, theoretically, should provide favorable conditions for the creation of identification algorithms resistant to structure distortions. The major problem of high computational complexity is solved by modifying the method using the three-dimensional periodicity of crystal lattice structures. The study of the method performed on a large base of reference lattices has confirmed its high resistance to structure distortions. In addition, the joint analysis of isosurface configurations and parameters of Bravais unit cells allowed to increase the accuracy of structural identification by an average of 13%.