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PO_1000327514248890453902450 | 10003275142488904539024507308675199751676094197171696739392846228984167005440262300356961435067356170915863100595344340636405702493883250675609330511977810 | 2025-04-16T18:34:51 | DS_3a5xucj4yqa8_0 | 1 | Psi4 | DFT-B3LYP | -8,501.303625 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2702880227184748674004894 | 2702880227184748674004894452447521019685240509797724414175866341582133823089447273167849817587018499266975205737011135437793199513208452934403872215320613 | 7230104716467662475114543459264726804174814966629538595821854150590990770397675376460531387863651106992847880939858896538878685411062261086067067979555237 | [
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End of preview. Expand in Data Studio
Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7
Cite this dataset
Yang, Y., Lao, K. U., Wilkins, D. M., Grisafi, A., Ceriotti, M., and Jr, R. A. D. QM7b AlphaML. ColabFit, 2023. https://doi.org/10.60732/8fb1d4c7This 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_3a5xucj4yqa8_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM7b AlphaML
Description
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
Dataset authors
Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A. DiStasio Jr
Publication
https://doi.org/10.1038/s41597-019-0157-8
Original data link
https://doi.org/10.24435/materialscloud:2019.0002/v3
License
CC-BY-4.0
Number of unique molecular configurations
7255
Number of atoms
112218
Elements included
C, Cl, H, N, O, S
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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