colabfit/HPt_NC_2022

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

This 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

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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

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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. If cs/ 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:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema