:orphan: .. status publishable .. product InfoMaticA .. sectionauthor Shubham .. SME Shubham .. PR Alexander .. TW Kathy .. date 2018 .. _InfoMaticADTS: |medea| |infomatica| - Rapid Access to Comprehensive Experimental Structure Data -------------------------------------------------------------------------------- .. only:: latex |partofmedeaenv_latex| .. only:: html |partofmedea| Rapid access to reliable experimental data is the foundation of materials science and technology, where in particular, crystallographic structural data are pivotal for atomic-scale understanding and simulations. |medea|\ :sup:`®`\ [#TM]_ *InfoMaticA* provides integrated search and retrieval capabilities of the world’s most comprehensive crystallographic structural databases. .. admonition:: **At-a-Glance** |medea| |infomatica| lets you rapidly access structure data and related property from the Inorganic Crystal Structure Database (*ICSD*), Pearson's Crystal Data (*Pearson*), the NIST Crystal Database (*NCD*), and the Crystallography Open Database (*COD*). Collectively, these experimental databases contain well over 1.2 million entries. In addition, |medea| |infomatica| allows for the construction of a custom, searchable structure database using computed properties. **Key Benefits** * Brings an exhaustive experimental resource to your fingertips: together *ICSD*, *Pearson*, *NCD* and *COD* contain over 1.2 million organic and inorganic entries * Enhances your productivity through Cross-Database Search and Smart Grouping of Results * Provides direct input for simulations for any type of experimentally known crystal The retrieval of a crystal structure from an experimental resource is often the first step in the modeling of a material. In fact, agreement of computed and experimental structural data of a model system is an excellent initial test of the validity of a chosen computational approach. .. figure:: /Datasheets/images/MedeADBs-record-distribution.png :width: 90% :align: center |medea| |infomatica| - Number of records by constituent count and database With |medea| |infomatica| simultaneously search the databases, including user-created databases. Display the bibliographic reference and explanatory text. Retrieve, view, and modify 3-D atomistic models within the graphical user interface of |medea|. In addition, compute and display X-ray diffraction (XRD) powder patterns. :myquote:`The world’s most comprehensive crystallographic structural databases at your fingertips.` Specifications ^^^^^^^^^^^^^^ * Graphical Database Search and Retrieval Interface, fully integrated with |medea| |menvironment| * Configurable with major experimental structure databases (data on disk) * Inorganic Crystal Data (*ICSD*) * NIST Crystal Data (*NCD*) * Pearson's datafile (*Pearson*) * Crystalline Open Database (*COD*) * Uses the Structured Query Search Language SQLite as the default database engine * Regular database updates in collaboration with database providers Key Features ^^^^^^^^^^^^^ * Uses an intuitive, menu-based query syntax, e.g. *"Formula contains any number of transition metals"* AND *"Formula contains exactly 2 atoms of oxygen"* AND *"Formula does not contain hydrogen"* * Smart function filters search results and arranges results by representative space group/symmetry * Comprehensive and flexible listing of experimental structure records: Tabulated, sortable by cell parameters, symmetry, reference, year, and much more * Provides full bibliographic references and direct input for simulations * Interactive, graphical display of chemical unit cell, geometry parameters and XRD powder pattern * Fully integrates with |medea| builders, property modules, and compute engines * Expandable with computed structure data and property data .. figure:: /Datasheets/images/InfoMaticA-Overview1.png :width: 90% :align: center |medea| |infomatica| Screenshot. Query fields with search criteria, tabulated results, and record-specific information Properties ^^^^^^^^^^ * Ready-to-use structure models in the form of chemical unit cells * Lattice parameters, stoichiometry symmetry (space group) * Wyckoff positions, site occupancy * Atomic coordinates, interatomic distances and angles * Zoomable nearest neighbor plots and coordination number analysis * Pair correlation function * X-ray diffraction (XRD) powder pattern for varying radiation sources * Bibliographic reference, remarks on experimental setup (if present) * All properties can be used as search criteria .. figure:: /Datasheets/images/InfoMaticA-Overview2.png :width: 90% :align: center |medea| |infomatica| Screenshot. Pair correlation function, atomic coordination, and XRD powder pattern Required Modules ^^^^^^^^^^^^^^^^ * |medea| |menvironment| Recommended Modules ^^^^^^^^^^^^^^^^^^^ * |medea| |pearson| * |medea| |icsd| * |medea| |ncd| * |medea| |mvasp| * |medea| |htlaunchpad| Find Out More ^^^^^^^^^^^^^ |medea| |infomatica| is the ideal starting point for building atomic structures of bulk phases with or without defects, surfaces, interfaces, etc. Learn more about |medea| |infomatica| in the video tutorial: |youtube03.01| on the |youtube|. .. [#TM] |regTMinfo| .. only:: html :download: :download:`pdf `