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DOE OSTI · 1985737

Supplementary Material for ORNL_AISD-Ex

Yoo, Pilsun·Lupo Pasini, Massimiliano·Mehta, Kshitij·Irle, Stephan
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Abstract

This dataset provides supplementary material for the previously published dataset ORNL_AISD-Ex (1), which is available at the following website: https://www.osti.gov/biblio/1907919 The dates comprises one compressed folder called ornl_aisd_ex.zip. The compressed folder ornl_aisd_ex.zip contains 1,000 CSV files, each of them titled ornl_aisd_ex_ID.csv, where ID is a number that ranges between 1 and 1,000. The information contained in ornl_aisd_ex_ID.csv corresponds to the information of the molecules compresses inside the ornl_aisd_ex_ID.tar.gz of the dataset ORNL_AISD-Ex. Each row in each .CSV file is associated with a molecule, and the columns contain the following information: 1) molecules ID 2) SMILES string representation 3) DFTB-PE (eV): formation energy 4) first 50 electronic excitation modes 5) oscillators strengths of the first 50 electronic excitation modes The compression of this information into CSV files will allow a more agile extraction and management of information to the users that do not have access to large scale HPC platforms. REFERENCES (1) Lupo Pasini, Massimiliano, Mehta, Kshitij, Yoo, Pilsun, and Irle, Stephan. ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules. United States: N. p., 2023. Web. doi:10.13139/OLCF/1907919.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS74 ATOMIC AND MOLECULAR PHYSICS97 MATHEMATICS AND COMPUTINGPredicting Excited States Molecular PropertiesTime-dependent density-functional tight-binding (TD-DFTB)

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Yoo, Pilsun, Lupo Pasini, Massimiliano, Mehta, Kshitij, Irle, Stephan. 2023-06-28. Supplementary Material for ORNL_AISD-Ex. https://doi.org/10.13139/olcf%2F1985737

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