The Local Spectroscopy Data Initiative (LSDI) is building a database of computed solid-state nuclear magnetic resonance (NMR) and x-ray absorption spectroscopy (XAS) spectra to catalyze fully integrated efforts at materials by design. Few users can take advantage of emergent capabilities at high field magnetic laboratories and light sources. Enabling broad access to simulated data for materials discovery will greatly increase the user-base at these institutions by allowing researchers to "experiment" in-silico; greatly reducing the necessary expertise and resource risks. While this data-set provides a powerful first step in democratizing XAS and NMR, it also creates new challenges. For instance, the over 600,000 site-specific XAS spectra at LSDI makes spectral matching in a traditional human-in-the-loop fashion rather difficult. To solve these big-data challenges, the LSDI is also developing tools to enable integration into materials discovery pipelines and eventually enable automatic online identification of local environments.

In-silico inorganic spectroscopy using the local spectroscopy data initiative (LSDI)

2019 Spring National Meeting

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