Rapid access to reliable experimental data is the foundation of materials science and technology. For atomic-scale understanding and simulations, crystallographic structural data are pivotal. To this end, InfoMaticA provides integrated search and retrieval capabilities of the world’s most comprehensive crystallographic structural databases.

Collectively, the following experimental databases contain well over 500,000 entries. Click on the links to learn more about the individual databases:

Databases compiled from published work

In addition to the provided experimental databases outlined above, users may also create their own databases with structures that they have built and optimized through simulation, or derived from another source.

InfoMaticA allows the simultaneous search in all of these databases including the user-created databases. In the case of entries in the experimental databases, InfoMaticA displays the bibliographic reference, and explanatory text. The structures can be retrieved, viewed, and manipulated within the graphical user interface of MedeA. X-ray powder patterns are automatically computed and displayed.

The retrieval of crystal structures from one of the databases is often the first step in the modeling of a material. In fact, agreement of computed and experimental lattice parameters and atomic positions of model systems is an excellent initial test of the validity of a chosen computational approach.