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End of preview. Expand in Data Studio
Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. ISO17 NC 2017. ColabFit, 2023. https://doi.org/10.60732/ad0a0039
Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. ISO17 NC 2017. ColabFit, 2023. https://doi.org/10.60732/ad0a0039This 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_ngsaypfb9rnj_0
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https://materials.colabfit.org
Dataset Name
ISO17 NC 2017
Description
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.
Dataset authors
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky
Publication
https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html
Original data link
http://quantum-machine.org/datasets/
License
CC0-1.0
Number of unique molecular configurations
640791
Number of atoms
12175029
Elements included
C, H, O
Properties included
energy, atomic forces
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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