A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Cheng, Yongqiang; Stone, Matthew B.; Ramirez-Cuesta, Anibal J.

doi:10.1038/s41597-022-01926-x

A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Journal Article · Mon Jan 23 23:00:00 EST 2023 · Scientific Data

DOI:https://doi.org/10.1038/s41597-022-01926-x· OSTI ID:1916511

; ; Ramirez-Cuesta, Anibal J.

Abstract

Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning.

Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1916511

Alternate ID(s):: OSTI ID: 1968696

Journal Information:: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 10; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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