Supplementary Material for ORNL_AISD-Ex

10.13139/OLCF/1985737

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.

Published: 2023-06-28 13:56:03 Download Dataset

Dataset Properties

Field Value
Authors
  • Yoo, Pilsun Oak Ridge National Laboratory
  • Lupo Pasini, Massimiliano Oak Ridge National Laboratory
  • Mehta, Kshitij Oak Ridge National Laboratory
  • Irle, Stephan Oak Ridge National Laboratory
Project Identifier ORNL-LDRD LOIS ID: 11122
Dataset Type ND Numeric Data
Subjects
  • 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
  • 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
  • 74 ATOMIC AND MOLECULAR PHYSICS
  • 97 MATHEMATICS AND COMPUTING
Keywords
  • Time-dependent density-functional tight-binding (TD-DFTB)
  • Predicting Excited States Molecular Properties
Software Needed Python
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC)
DOE Contract DE-AC05-00OR22725

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/OLCF/1985737 is provided by the U.S. Department of Energy, project ORNL-LDRD LOIS ID: 11122 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.