The program package for multipurpose geometrical
and topological analysis of crystal structures
On this new ToposPro website we offer the
following products and services:

ToposPro software
 
Topological databases

ToposPro software is free for noncommercial use only. For commercial use, it's necessary to send an application through feedback form.


Consulting

We provide various forms of support of the ToposPro users and the reseearches who would like to include topological analysis in their investigation. The main services
are collected below; please also pay attention to our FAQ service, webinars and schools.

ToposPro research support

This service provides email consultations on the ToposPro applications for solving research tasks, in particular, which ToposPro algorithm (a sequence of operations) is required for a given task.
Description of the crystal structure topology

If you need a professional topological and geometrical analysis of the crystal structure of your compound(s) you may ask us to help you.

Topological analysis of large sets of crystal structures

We can perform a statistical analysis of topological properties of large sets of crystal structures to reveal general trends and/or regularities for the class of compounds under your interest.

Topological solutions of specific research problems

We can apply the topological methods to solve specific tasks of crystal chemistry and design.
Download

Latest version: 5.1.0.7
Release date: 9 September 2016

  System Requirements

Windows 10, 8.1, 8, 7, Vista and XP.
Including both 32-bit and 64-bit
versions.

Free for noncommercial use only

Download



For commercial use, it's necessary
to send an application through
feedback form.




About

ToposPro is a program package for comprehensive analysis of geometrical and topological properties of periodic structures (crystals, networks, tilings). ToposPro was tailored to process large samples of crystallographic data and to find correlations between structure parameters. The ToposPro software includes Database Management System and a number of applied programs and procedures, many of which realize unique algorithms of crystal structure analysis. The ToposPro Topological Collections contain a large set of databases on geometrical and topological properties of atoms, molecules, structural units, periodic networks, tilings, entanglements, and other finite and infinite crystal architectures. With ToposPro you may explore any kind of crystal structure and solve many important tasks of crystal chemistry, structural chemistry, and materials science.

   



Modules


   Dirichlet

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


   IsoCryst

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


   HSite

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


   IsoTest

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

   AutoCN

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


   StatPack

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


   ADS

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


   DiAn

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


Topological databases

 

Topos Topological Database
This collection contains the information on topological types of simple periodic nets and finite graphs. The TTD collection is used for automatic determination and classification of topologies.

Topological Types of Molecules
This collection contains the information on molecules, their, forms, and types of connection in crystals.

Topological Types of Nanoclusters
This collection contains the information on chemical composition, topological structure and methods of connection of polyshell nanoclusters in intermetallic compounds.

Topological Types of Ligands
This collection contains the information on ligands and their coordination modes in mononuclear, polynuclear and polymeric coordination compounds.
Total entries: 144,189
Total entries: 307,427
Total entries: 2,017
Total entries: 161,887



Topological Types Observed
This collection matches topological types of abstract nets and graphs collected in the TTD with examples of real crystal structures.

Topological Types Relations
This collection is based on the TTO collection and lists all ways of transformation from one net to another that are realized in crystal structures.

Topos Topological Samples
This collection contains 14,832 topological type samples of underlying nets obtained by simplification of 13,644 real crystal structures.
 
Total entries: 1,873,460
Total entries: 5,977
Total entries: 14,832
 

You can also buy the databases and get a discount for collections of the databases.

Questions? We have answers


ToposPro experts

Now hundreds of researchers use ToposPro and some of them have already become experts in specific ToposPro parts. If you have questions concerning ToposPro you may use our FAQ service, but you may also address to the people who work independently of our group and have their own experience with the ToposPro tools. Please pay attention to the area of expertise of each expert and use the ‘Ask question’ link to contact to the expert.



Davide M Proserpio
Professor. Università degli Studi di Milano, Italy

Analysis of coordination polymers, MOFs and supramolecular architectures (H-bonds, Halogen bonds): nets classification, entanglement, tiling.

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Falk Meutzner
Research Associate. Institute of Experimental Physics, Technische Universität Bergakademie Freiberg, Germany

Dirichlet, StatPack, Ionic conductors.

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Pavlo Solokha
Researcher. Università degli studi di Genova, Italy


Crystallochemical analysis of intermetallics, their classification; group-subgroup relations, equivalent representations of the structures, etc.

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George Kostakis
Senior Lecturer. School of Life Sciences, University of Sussex, United Kingdom

Polynuclear Coordination Clusters

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The whole panel of experts.