A Database of Computed Raman Spectra of Inorganic Compounds with Accurate Hybrid Functionals. The repository includes the workflow code for computing Raman spectroscopy using CRYSTAL and the output data of Raman spectra and properties related to lattice vibration. The paper is published in Scientific Data: https://www.nature.com/articles/s41597-024-02924-x (https://doi.org/10.1038/s41597-024-02924-x).
crystal_output_files contains all CRYSTAL output files (.out) that include all the calculated thermodynamic and vibrational properties.
crystal_out.py parses the CRYSTAL output files.
crystal_mongo.py writes to and reads from our MongoDB database.
Code to build a web app (https://raman-db.streamlit.app/) that allows users to search for chemical formula, select the desired compound according to its ICSD id, view the crystal structure, and interactively plot the Raman and IR spectra with different convolution schemes.
Shield:
This work is licensed under a Creative Commons Attribution 4.0 International License.
