Databases 


The ToposPro Topological Collections are intended for topological analysis and classification both of the whole periodic networks and of various types of finite structural units. With ToposPro Topological Collections you can solve the following tasks of crystal design:
  • Determine the type of the overall topology of atomic network. If your network is known you will get its name in a moment with the ToposPro Topological Collections!

  • Determine the topological types of nanoclusters, polynuclear complex groups, molecules, ligands, or polyhedral zeolite cages. You are wondering if the structural unit you have selected is already known or not? Get the answer immediately with the ToposPro Topological Collections!

  • Find all examples of crystal structures, where the given topological type was observed. You have synthesized new coordination polymer, metal-organic framework, or metal cluster and want to know if there are any analogs known? Just ask the ToposPro Topological Collections!

  • Build distributions of the topological motifs on their occurrence. What topological type is the most abundant? How many diamondoid structures are known? What topological motifs are rare or even empty? All these questions can be answered with the ToposPro Topological Collections!

  • Find the relations between different topological types, i.e. which topologies can be transformed to each other. Are you interested in the topology that can be obtained from diamond if one unites pairs of nodes of the diamond network to dimeric groups? Do you want to observe the topological routes between diamond and lonsdaleite? You should use the ToposPro Topological Collections!

  • Get the information about connection types of ligands in coordination compounds, molecules in molecular crystals, or nanoclusters in intermetallics. What are the possible coordination modes of cyanogroup and which of them is the most preferable? What is the volume of benzene molecule in crystals? What number of hydrogen bonds the hydroquinone molecule usually forms? These are the questions the ToposPro Topological Collections can answer!

Databases

Demo databases

The ToposPro program package includes free demo databases.

TOPOS Topological Database (Total entries: 190,750)

TTD (TOPOS Topological Database) 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 of crystal structures and structural units with the ADS program.

Topological Types Observed (Total entries: 1,829,609)

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

Topological Types Relations (Total entries: 5,977)

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

TTS Collection (Total entries: 14,832)

TTS Collection contains 14,832 topological type samples of underlying nets obtained by simplification of 13,644 real crystal structures. Fragments of different dimensions are represented in it: 0D (40,4%), 1D (4,7%), 2D (15,3%), 3D (39,6%). The collection is supplied in the installation package TTD + TTO + TTR + TTS and can be used to analyze specifics of topological types, and as underlying net when designing new crystalline substances.

Topological Types of Molecules (Total entries: 402,618)

TTM collection (Topological Types of Molecules) is a large database of molecules, their sizes, forms, and connection modes in crystals.

Topological Types of Nanoclusters (Total entries: 2,017)

TTN collection (Topological Types of Nanoclusters) contains the data on chemical composition, topological structure and connection modes of polyshell nanoclusters in intermetallic compounds.

Topological Types of Ligands (Total entries: 199,225)

TTL collection (Topological Types of Ligands) is a comprehensive storage of ligands and their coordination modes in mononuclear, polynuclear and polymeric coordination compounds.

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