CellCheckCSD Expanded to Include Inorganic Structures
CellCheckCSD, the free tool for checking unit cells to see if a structure is new or previously reported, now includes data from over 300,000 entries in the Inorganic Crystal Structure Database (ICSD).
Researchers can now determine whether their cell is unique against inorganic structures of the ICSD as well as the small molecule structures of the Cambridge Structural Database (CSD).
“With CellCheckCSD it is possible to easily check whether a crystal structure is already known at a very early stage of crystal structure determination, thus avoiding unnecessary and time-consuming redeterminations of known compounds. The integration of inorganic data from the ICSD into the CellCheckCSD tool is a major advantage for crystallography and the scientific community. It will expand the application of this tool to new areas and contribute to the standardization of crystallographic procedures. The integration will also help researchers working in interdisciplinary research areas (such as battery or solar cell research) who no longer need to check multiple sources for the same information.” Dr. Stephan Rühl, FIZ Karlsruhe – Leibniz Institute for Information Infrastructure.
This change does not affect the way users operate the CellCheck database, with queries being input in the same manner. However, there will be differences in the returning of results which come in the form of the CSD refcode and will now include a numeric identifier which relates to the ICSD number.
CellCheckCSD will soon be incorporated into the IUCr journal workflows and checkCIF service to aid in structural validation and duplicate checks at the point of publication.
“The latest extension of CellCheckCSD now enables robust structural duplication checking for inorganic as well as organic and metal-organic compounds, significantly broadening its scope and applicability. This development will serve as an invaluable resource for the community, ensuring greater reliability and efficiency in structural validation, and will also be a welcome addition to the IUCr checkCIF service.” IUCr.
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