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Found 9 result(s)

American Mineralogist Crystal Structure Database

AMCSD

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AMCSD is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation. You may search by a mineral of your choice, or choose a mineral from a complete list to help aid your research.

The Cambridge Structural Database

CSD

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Established in 1965, the CSD is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over one million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world. The CSD records bibliographic, chemical and crystallographic information for:organic molecules, metal-organic compounds whose 3D structures have been determined using X-ray diffraction, neutron diffraction. The CSD records results of: single crystal studies, powder diffraction studies which yield 3D atomic coordinate data for at least all non-H atoms. In some cases the CCDC is unable to obtain coordinates, and incomplete entries are archived to the CSD. The CSD includes crystal structure data arising from: publications in the open literature and Private Communications to the CSD (via direct data deposition). The CSD contains directly deposited data that are not available anywhere else, known as CSD Communications.

eCrystals

eCrystals - Southampton

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eCrystals - Southampton is the archive for Crystal Structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service.

WURM Project

a database of computed physical properties of minerals

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The WURM project is a database of computed Raman and infrared spectra and other physical properties for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory. The database is freely available for teaching and research purposes and is presented in a web-based format, hosted on the https://www.wurm.info/ web site. It provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. It shows the atomic displacement patterns for all the zone-center vibrational modes and the associated Raman tensors. The web presentation is user friendly and highly oriented toward the end user, with a strong educational component in mind. A set of visualization tools ensures the observation of the crystal structure, the vibrational pattern, and the different spectra. Further developments include elastic and optical properties of minerals.

Crystallography Open Database

COD

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Including data and software from CrystalEye is this a open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers. At present, this is the most comprehensive open resource for small molecule structures, freely available to all scientists in Lithuania and worldwide. Including data and software from CrystalEye, developed by Nick Day at the department of Chemistry, the University of Cambridge under supervision of Peter Murray-Rust.

CrystalEye (beta)

CrystalEye

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<<<!!!<<< Crystaleye has now been excitingly integrated into the Crystallography Open Database at http://www.crystallography.net. http://service.re3data.org/repository/r3d100010213 >>>!!!>>>

EMDataResource

formerly: EMDataBank

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Cryo electron microscopy enables the determination of 3D structures of macromolecular complexes and cells from 2 to 100 Å resolution. EMDataResource is the unified global portal for one-stop deposition and retrieval of 3DEM density maps, atomic models and associated metadata, and is a joint effort among investigators of the Stanford/SLAC CryoEM Facility and the Research Collaboratory for Structural Bioinformatics (RCSB) at Rutgers, in collaboration with the EMDB team at the European Bioinformatics Institute. EMDataResource also serves as a resource for news, events, software tools, data standards, and validation methods for the 3DEM community. The major goal of the EMDataResource project in the current funding period is to work with the 3DEM community to (1) establish data-validation methods that can be used in the process of structure determination, (2) define the key indicators of a well-determined structure that should accompany every deposition, and (3) implement appropriate validation procedures for maps and map-derived models into a 3DEM validation pipeline.

Integrated Resource for Reproducibility in Macromolecular Crystallography

IRRMC

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The Integrated Resource for Reproducibility in Macromolecular Crystallography includes a repository system and website designed to make the raw data of protein crystallography more widely available. Our focus is on identifying, cataloging and providing the metadata related to datasets, which could be used to reprocess the original diffraction data. The intent behind this project is to make the resulting three dimensional structures more reproducible and easier to modify and improve as processing methods advance.

STITCH 4.0

Search Tool for Interactions of Chemicals

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The Database explores the interactions of chemicals and proteins. It integrates information about interactions from metabolic pathways, crystal structures, binding experiments and drug-target relationships. Inferred information from phenotypic effects, text mining and chemical structure similarity is used to predict relations between chemicals. STITCH further allows exploring the network of chemical relations, also in the context of associated binding proteins.