High-throughput computation and evaluation of raman spectra

Abstract

Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental databases to estimate the accuracy of the calculated properties across chemical systems and structures. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data record.