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End of preview. Expand in Data Studio
Cite this dataset
Ying, P. NEP qHPF test. ColabFit, 2023. https://doi.org/10.60732/f1e6e9fa
Cite this dataset
Ying, P. NEP qHPF test. ColabFit, 2023. https://doi.org/10.60732/f1e6e9faThis 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_mc8p14cpn2ea_0
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Dataset Name
NEP qHPF test
Description
The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene (qHPF) membrane used to train and test an NEP model.
Dataset authors
Penghua Ying
Publication
https://doi.org/10.1016/j.eml.2022.101929
Original data link
https://doi.org/10.5281/zenodo.7018572
License
CC-BY-4.0
Number of unique molecular configurations
39
Number of atoms
4680
Elements included
C
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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