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InfoMaticA provides easy-to-use cross database search and query capabilities to a suite of experimental
data files including the world’s major crystallographic structural materials data files
ICSD and NIST. InfomaticA lets you search and retrieve experimental structure information
and load into MedeA for visualization and editing! In combination with
MedeA's builder, graphical interfaces and computational job control,
InfomaticA provides unprecedented ease and efficiency for
materials modeling.
In the near future, InfomaticA will
also include the Pauling file (binary edition) including structural data
and phase diagrams.
Features
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Access and search
of materials data files by chemical composition, crystal structure,
symmetry group, etc. |
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Intuitive, menu-driven
natural language syntax. For example, “Formula contains any number of
atoms of O” and “Number
of Elements is equal to 3” generates over 10,000
structure entries
from ICSD alone! |
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Combining search criteria allows
for complex database queries |
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Full bibliographic references |
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Geometry analysis and graphical
dislay of local coordination of each atom in the unit cell |
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Computes bond distances and bond angles |
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Interactive calculation
and siplay of X-ray diffraction powder pattern for common
X-ray sources |
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User data base to store
computational results |
Data files
In MedeA version 2.3.2, InfomaticA offers access to the following
data files:
Inorganic Crystal Structure Data (ICSD)
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Years covered: 1912 to present |
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Currently 82,676 records (MedeA Release
2.3.2) |
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Full structure and space group information,
bibliographic reference and details on experimentation |
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Visualization and direct input for use with MedeA's
computational codes |
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Owned and Maintained by FIZ Karlsruhe |
NIST Crystal Data (NCD)
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Materials data across the entire range of solid state materials: inorganics,
organics, minerals, intermetallics, metals, alloys… |
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Chemical, physical, and crystallographic information on 237,671 inorganic
and organic crystalline materials |
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Cell parameters, space group and symbol, calculated density, chemical
formula, chemical name, and classification by chemical type
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Pauling file, binary edition
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Binary phase diagram information |
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Currently 67,239 structural entries |
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Crystallographic and structural data |
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Physical properties |
Pearsons file
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Crystallographic database published by ASM International
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Contains crystal structures of the full range of inorganic compounds
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Currently
150,000 structural data sets (including atom coordinates and displacement parameters, when determined) for more than 95,000 different phases |
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MedeA 2.3.2 software platform combines experimental structure
databases such as the Pearson’s datafile and high performance
computational methods with advanced model building and analysis
tools, graphical user interfaces, and task automation |
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