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End of preview. Expand in Data Studio
Cite this dataset
Zhang, Y., Xia, J., and Jiang, B. REANN CO2 Ni100. ColabFit, 2023. https://doi.org/10.60732/b44e9fd6
Cite this dataset
Zhang, Y., Xia, J., and Jiang, B. REANN CO2 Ni100. ColabFit, 2023. https://doi.org/10.60732/b44e9fd6This 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_s818rozdb6x6_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
REANN CO2 Ni100
Description
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Dataset authors
Yaolong Zhang, Junfan Xia, Bin Jiang
Publication
https://doi.org/10.1021/acs.jpclett.9b00085
Original data link
https://github.com/zhangylch/REANN
License
MIT
Number of unique molecular configurations
9845
Number of atoms
383955
Elements included
C, Ni, 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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