Supplementary Material for ORNL_AISD-Ex
- ORNL-OLCF
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.
- Research Organization:
- 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 Organization:
- Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1985737
- Country of Publication:
- United States
- Language:
- English
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