DOI: 10.5281/zenodo.7108410
title: A database of synthetic inelastic neutron scattering spectra from molecules and crystals

description: This database contains simulated inelastic neutron scattering (INS) spectra for 10,000+ inorganic crystals and 20,000+ organic molecules. The INS database for inorganic crystals is based on the phonon database at Kyoto University by Atsushi Togo (http://phonondb.mtl.kyoto-u.ac.jp/). The INS database for organic molecules is based on the QM8 dataset (http://quantum-machine.org/datasets/). Entry lists can be found in crystals.dat and molecules.dat. After unzipping the tar.gz files, data for each structure model can be found in a subfolder. For the inorganic crystal database, each subfolder contains five files: a structure.cif file for the crystal structure, a vis_inc_0K.csv file containing the simulated VISION/TOSCA spectra, a powder_2Dmesh_coh_0K.csv file containing the simulated powder S(Q,E), a vis_nwdos.csv file containing the neutron weighted PDOS, a vis_dos.csv file containing the true PDOS, and a gamma_modes.xyz file containing the displacements of gamma point phonons for visualization (with Jmol, http://jmol.sourceforge.net/). For the QM8 molecular database, there are five files in each subfolder: an INFO-* file containing the SMILES string as well as the IUPAC name (if available) for this molecule, a *.com file containing the input for Gaussian simulation (which also contains the atomic coordinates), a *vis_inc_0K.csv file containing the simulated INS spectra, a *.xyz file containing the atomic displacement of each vibrational modes (can be visualized with Jmol), and a *modes.csv file containing the calculated INS intensity for each normal mode. A python script (plot_ins.py) to plot the INS data files is provided<br> Usage: plot_ins.py *.csv {-s [1,2] -x [0:100] -y [0:100] -z [0:2.5]}<br> -s : spectrum index, -x/y/z : range to plot <br>
description: The computing resources for INS simulations were made available through the VirtuES and the ICE-MAN projects, funded by Laboratory Directed Research and Development (LDRD) Program and Compute and Data Environment for Science (CADES) at ORNL. The research is also sponsored by the Artificial Intelligence Initiative as part of the LDRD program of ORNL, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725.
description: {"references": ["Phonon database at Kyoto University by Atsushi Togo http://phonondb.mtl.kyoto-u.ac.jp/", "Jain, A. et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials 1, 011002, doi:10.1063/1.4812323 (2013).", "Ong, S. P. et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science 68, 314-319, doi:https://doi.org/10.1016/j.commatsci.2012.10.028 (2013).", "QM8 dataset at http://quantum-machine.org/datasets/", "Ruddigkeit, L., van Deursen, R., Blum, L. C. & Reymond, J.-L. Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17. Journal of Chemical Information and Modeling 52, 2864-2875, doi:10.1021/ci300415d (2012).", "Ramakrishnan, R., Hartmann, M., Tapavicza, E. & von Lilienfeld, O. A. Electronic spectra from TDDFT and machine learning in chemical space. The Journal of Chemical Physics 143, 084111, doi:10.1063/1.4928757 (2015).", "Frisch, M. et al. Gaussian 09, Revision E. 01, 2013, Gaussian. Inc.: Wallingford CT.", "Togo, A. & Tanaka, I. First principles phonon calculations in materials science. Scripta Materialia 108, 1-5, doi:https://doi.org/10.1016/j.scriptamat.2015.07.021 (2015).", "Cheng, Y. Q., Daemen, L. L., Kolesnikov, A. I. & Ramirez-Cuesta, A. J. Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX. Journal of Chemical Theory and Computation 15, 1974-1982, doi:10.1021/acs.jctc.8b01250 (2019)."]}