A growing community of chemists and materials scientists rely on local-environment probe spectroscopy methods, which are relevant for defective, non-stoichiometric, nano-crystalline materials and interfaces. These classes of materials are increasingly important across a range of applications, and no standardized spectral measurements are available or catalogued to accelerate characterization, understanding and design. Inspired and encouraged by the Center for Sustainable Materials Chemistry, The Local Spectroscopy Data Infrastructure embraces the concepts of the Materials Genome Initiative and aims to establish a unique computational infrastructure for the production, curation, analysis, dissemination and sharing of X-Ray Absorption (XAS) and Nuclear Magnetic Resonance (NMR) spectroscopy data, and correlating these with specific electronic structure, bonding and local atomic environments. The effort is leveraging the software infrastructure of the world-leading Materials Project (www.materialsproject.org) to develop a completely integrated, one-stop platform for first principles XAS/NMR data, including experimental benchmarks and comparison tools. Our Project addresses (i) creation of robust, benchmarked workflows, (ii) data generation, curation and storage, (iii) dissemination through the Materials Project and (iv) dynamic interaction with the community. We envision a future where a researcher/student/employee who has measured an NMR or XAS spectrum of a solid-state material – even one with a disordered or non-crystalline structure – will be able to access an online searchable database of existing parameters and spectra for comparative, automated identification, along with a computational resource for simulating those spectra associated with various structural and chemical hypotheses. In this talk we will describe the current status of the work, existing features, benchmarking and its open source algorithms and data.

Creating a one-stop platform for computed XAS and NMR materials data and comparison algorithms on the Materials Project

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.