Supplementary Material for ORNL_AISD-Ex

Yoo, Pilsun; Lupo Pasini, Massimiliano; Mehta, Kshitij; Irle, Stephan

doi:10.13139/OLCF/1985737

Title: Supplementary Material for ORNL_AISD-Ex

Dataset
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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. RFERENCES (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.

Authors:

Yoo, Pilsun; Lupo Pasini, Massimiliano; Mehta, Kshitij; Irle, Stephan

ORNL-OLCF

Publication Date:: Wed Jun 28 00:00:00 EDT 2023

DOE Contract Number:: AC05-00OR22725

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: Office of Science (SC)

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING; Predicting Excited States Molecular Properties; Time-dependent density-functional tight-binding (TD-DFTB)

OSTI Identifier:: 1985737

DOI:: https://doi.org/10.13139/OLCF/1985737

Citation Formats


                    Yoo, Pilsun, Lupo Pasini, Massimiliano, Mehta, Kshitij, and Irle, Stephan. Supplementary Material for ORNL_AISD-Ex.  United States: N. p., 2023. 
        Web.  doi:10.13139/OLCF/1985737.

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                    Yoo, Pilsun, Lupo Pasini, Massimiliano, Mehta, Kshitij, & Irle, Stephan. Supplementary Material for ORNL_AISD-Ex.  United States.  doi:https://doi.org/10.13139/OLCF/1985737

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                    Yoo, Pilsun, Lupo Pasini, Massimiliano, Mehta, Kshitij, and Irle, Stephan. 2023.  
"Supplementary Material for ORNL_AISD-Ex".  United States.  doi:https://doi.org/10.13139/OLCF/1985737.  https://www.osti.gov/servlets/purl/1985737. Pub date:Wed Jun 28 00:00:00 EDT 2023

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@article{osti_1985737,

  title        = {Supplementary Material for ORNL_AISD-Ex},

  author       = {Yoo, Pilsun and Lupo Pasini, Massimiliano and Mehta, Kshitij and Irle, Stephan},

  abstractNote = {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. RFERENCES (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.},

  doi          = {10.13139/OLCF/1985737},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jun 28 00:00:00 EDT 2023},

  month        = {Wed Jun 28 00:00:00 EDT 2023}

}

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DOI: https://doi.org/10.13139/OLCF/1985737

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