Constructs Voronoi polyhedra of atoms and computes a lot of their geometrical and topological parameters.

- constructs Voronoi polyhedra (VPs) of atoms in crystal structures taking into account both all basis atoms and an arbitrary subset of atomic sublattices specified by the user;
- draws VPs, the corresponding Delaunay stars, coordination polyhedra and Schlegel projections;
- calculates all main geometric parameters of VPs;
- determines topological parameters of VPs and automatically forms the library of VP topological types;
- calculates VPs for a group of crystal structures and forms data sets for the subsequent statistical analysis;
- computes parameters for estimating empty space in the crystal structure;
- searches for the possible migration paths of mobile ions.

Draws various images of crystal structures and provides their comprehensive geometrical analysis.

- constructs stick, sphere-and-stick and polyhedral images of crystal structures and provides convenient services for their rotation, scaling and editing;
- computes geometrical characteristics of crystal structure (interatomic distances, bond and torsion angles, RMS planes, etc.);
- constructs Voronoi and coordination polyhedra;
- analyzes packings of polymeric or molecular structural units;
- searches for finite fragments in an infinite crystal structure.

Determines positions of hydrogen atoms, which have not been localized in crystal-structural experiment.

The program HSite uses unique algorithms, which allow it to determine the hydrogen positions not only for organic molecules, but also for inorganic and metal-organic structures.

Automatically tests crystal structures on isotypism (topological similarity) and determines the degree of their similarity.

- automatically tests crystal structures on isotypism (topological similarity) and determines the degree of their similarity;
- provides topological analysis of atomic sublattices and detects close packings at any degree of their distortion;
- automatically classifies crystal structures according to the structure type concept.

Computes the adjacency matrix of crystal structure, determines types of interatomic interactions (valence, H-bond, specific, van der Waals).

- computes the adjacency matrix of crystal structure;
- determines valence interatomic interactions, hydrogen bonds, specific and van der Waals contacts;
- computes geometrical parameters of interatomic interactions.

Realizes a number of standard statistical methods for processing the data obtained with the Dirichlet, ADS and DiAn programs.

- performs statistical analysis for geometrical parameters of Voronoi polyhedra as well as of their faces, edges and vertices;
- builds 1D, 2D, and 3D distributions of geometrical parameters of atoms or their Voronoi polyhedra;
- detects errors in crystallographic data.

Computes topological parameters of atomic and molecular networks, performs topological classification, determines structural groups, builds tilings.

- determines structural groups (atoms, ligands, molecules, clusters, rods, layers, frameworks) and simplifies the initial atomic network to an underlying net;
- determines the topology of structural groups and the coordination types of ligands;
- computes molecular coordination numbers and analyzes topology of molecular packings;
- computes topological indices for the crystal structure network;
- assigns topological type to the underlying net and builds the TTD collection;
- detects different kinds of entanglements (interpenetration, polycatenation, polythreading, self-catenation) and classifies them;
- builds tiles and tilings, determines topological types of tiles and builds the library of the topological types of tiles.

Computes interatomic distances, bond angles and geometrical fingerprints for crystal structures.

- computes interatomic distances and bond angles for a set of atoms;
- computes radial and angular fingerprints of atoms in the crystal structure;
- determines the type of the coordination figure of the atom;
- builds data sets with geometrical parameters for the subsequent statistical analysis by the program StatPack.