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End of preview. Expand in Data Studio
Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1
Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1This 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_0x8ozlt9g3y5_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
GFN-xTB JCIM 2021
Description
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Dataset authors
Leonid Komissarov, Toon Verstraelen
Publication
https://doi.org/10.1021/acs.jcim.1c01170
Original data link
https://doi.org/10.24435/materialscloud:14-4m
License
GPL-3.0
Number of unique molecular configurations
157348
Number of atoms
4021653
Elements included
Br, C, Cl, F, H, N, O, P, S, Si
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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