MedeA’s Databases


Structure data and property data, both experimental and computed, provide vital information for materials formulation, preparation, characterization and lifetime performance. A common starting point for atomistic simulations is information about type and structure of a material. Often, this data is obtained from spectroscopic measurements such as x-ray powder diffraction (XRD) or neutron diffraction. With MedeA, the setup of atomistic models is straightforward and intuitive, as you can directly access experimental and calculated structure data gathered over decades.

MedeA’s InfoMaticA

MedeA’s InfoMaticA query engine provides rapid access to structure data and related properties from the most comprehensive crystallographic structural databases: the Linus Pauling File (LPF), the Inorganic Crystal Structure Database (ICSD), the NIST Crystal Database (NCD), and the Crystallography Open Database (COD). Collectively, these experimental databases contain well over 1.1 million entries. In addition, MedeA’s InfomaticA lets you build up your own, searchable structure database using computed properties.

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With MedeA ICSD, you have access to the structure database that is most frequently cited in literature. MedeA ICSD offers 199,000 records of experimental crystal structure information for non-organic compounds, including ceramics, minerals, and metallic systems. The integration of MedeA ICSD with MedeA’s Builders, Property Modules, and Compute Engines makes ICSD an indispensable resource for any solid-state materials research and engineering project.

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MedeA Pauling

MedeA Pauling provides comprehensive, phase-oriented data for binary inorganic compounds. With expertly compiled structural data, physical properties, and phase diagrams for intermetallics and oxides, MedeA Pauling is the ideal starting point for building atomistic models of binary bulk phases, defect structures, surfaces and interfaces.

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MedeA Pearson

MedeA Pearson encompasses more than 300,000 structure records of more than 95,000 different phases and is the world’s largest critically-evaluated, ‘non-organic database’. With a particular focus on alloys and intermetallics, MedeA Pearson provides exhaustive coverage of crystal structure data for inorganic compounds obtained from neutron diffraction and X-ray diffraction (XRD) powder diffraction measurements.

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MedeA NCD contains chemical, physical, and crystallographic information on more than 237,000 inorganic and organic crystalline materials. The database includes reliable data across the entire range of solid state materials including minerals, inter-metallic phases, metals, alloys, drugs, antibiotics, and pesticides. In combination with MedeA InfoMaticA and other MedeA databases, MedeA NCD provides a useful backbone of crystal structure data for both organic and inorganic compounds.

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With the MedeA COD GUI you have full access to more than 399,000 records of the COD structure data, and can fully leverage the rich COD content to perform atomistic simulations with MedeA. COD is the fastest growing open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers, and maintained by the University of Cambridge, UK.

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Materials Platform for Data Science (MPDS)

MPDS is the online edition of the Linus Pauling File (LPF), the most authoritative database of property information for inorganic materials available today. MPDS provides instant access to a comprehensive repository of phase diagrams, crystal structures, physical properties, and the corresponding literature references for inorganic materials. Directly import MPDS structure data in MedeA, and use as a starting point for simulations.

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