The use of periodic graphs for representing and analysing crystal structures

Abstract

Abstract Several graph forms are discussed which are suited for modelling crystal structures at different levels of detail. Graphs with nodes representing atoms or special views of coordination polyhedra and edges representing bonds or different forms of connections between polyhedra are considered. Space-group symmetries are used to fold infinite graphs to finite representations which allow to develop algorithms for computing properties of structures effectively. Some applications are presented which demonstrate the usage of the graph forms.