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End of preview. Expand
in Data Studio
Cite this dataset
Guan, X., Das, A., Stein, C. J., Heidar-Zadeh, F., Bertels, L., Liu, M., Haghighatlari, M., Li, J., Zhang, O., Hao, H., Leven, I., Head-Gordon, M., and Head-Gordon, T. H nature 2022. ColabFit, 2023. https://doi.org/10.60732/ebb9ca58
Cite this dataset
Guan, X., Das, A., Stein, C. J., Heidar-Zadeh, F., Bertels, L., Liu, M., Haghighatlari, M., Li, J., Zhang, O., Hao, H., Leven, I., Head-Gordon, M., and Head-Gordon, T. H nature 2022. ColabFit, 2023. https://doi.org/10.60732/ebb9ca58This 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_lvixye0ynk1o_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
H nature 2022
Description
Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are combined with ab initio simulations (AIMD) and normal mode displacement (NM) calculations.
Dataset authors
Xingyi Guan, Akshaya Das, Christopher J. Stein, Farnaz Heidar-Zadeh, Luke Bertels, Meili Liu, Mojtaba Haghighatlari, Jie Li, Oufan Zhang, Hongxia Hao, Itai Leven, Martin Head-Gordon, Teresa Head-Gordon
Publication
https://doi.org/10.1038/s41597-022-01330-5
Original data link
https://doi.org/10.6084/m9.figshare.19601689.v3
License
CC-BY-4.0
Number of unique molecular configurations
315943
Number of atoms
1399037
Elements included
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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