Fig. 1
From: A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals
Computational workflow to build the Raman spectra database: structures of inorganic compounds are from the ICSD experimental database; the structures are automatically converted to CRYSTAL input files; CRYSTAL calculations include structure optimization, coupled-perturbed Kohn-Sham for Raman tensors, and numerical differentiation of analytical first derivative of energy versus displacement of each atom to get dynamical matrices; the resulting vibration frequencies and Raman intensities yield Raman spectra; the calculations can also produce phonon dispersion and density of states, as well as Infrared (IR) spectra; after CRYSTAL calculations, the processed outputs are stored in the MongoDB database and interfaced through the web application (https://raman-db.streamlit.app/).
