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End of preview. Expand in Data Studio
Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. GDB 9 nature 2014. ColabFit, 2023. https://doi.org/10.60732/b82731e4
Cite this dataset
Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. GDB 9 nature 2014. ColabFit, 2023. https://doi.org/10.60732/b82731e4This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_2s5grfmdez1q_0
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https://materials.colabfit.org
Dataset Name
GDB 9 nature 2014
Description
133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polarizability and enthalpy. Calculations performed at B3LYP/6-31G(2df,p) level of theory.
Dataset authors
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1038/sdata.2014.22
Original data link
https://doi.org/10.6084/m9.figshare.c.978904.v5
License
CC0-1.0
Number of unique molecular configurations
133877
Number of atoms
2407626
Elements included
C, F, H, N, O
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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