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DS_fhvr3y1alb97_0
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DS_fhvr3y1alb97_0
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VASP
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data/MD/1544/MD_7310690825801925775511544.json
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DS_fhvr3y1alb97_0
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H19Pt54
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H19Pt54
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A54B19
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[
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data/MD/1544/MD_7310690825801925775511544.json
| null | null | null |
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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. HPt NC 2022. ColabFit, 2023. https://doi.org/10.60732/831d1c4a
Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. HPt NC 2022. ColabFit, 2023. https://doi.org/10.60732/831d1c4aThis 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_fhvr3y1alb97_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HPt NC 2022
Description
A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces.
Dataset authors
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky
Publication
https://doi.org/10.1038/s41467-022-32294-0
Original data link
https://doi.org/10.24435/materialscloud:r0-84
License
CC-BY-4.0
Number of unique molecular configurations
90731
Number of atoms
5705442
Elements included
H, Pt
Properties included
energy, atomic forces, cauchy stress
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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