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PO_1008619800548284282213658
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| 2025-04-16T15:42:40
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DS_umliq1qh50gy_0
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VASP
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DFT-PBE
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| 2025-04-16T16:23:19
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DS_umliq1qh50gy_0
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VASP
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DS_umliq1qh50gy_0
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VASP
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T19:57:47
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DS_umliq1qh50gy_0
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VASP
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DFT-PBE
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DS_umliq1qh50gy_0
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data/MD/4357/MD_1024398629573454165794357.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Ying, P. NEP qHPF train. ColabFit, 2023. https://doi.org/10.60732/906d79f3
Cite this dataset
Ying, P. NEP qHPF train. ColabFit, 2023. https://doi.org/10.60732/906d79f3This 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_umliq1qh50gy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NEP qHPF train
Description
The train 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
237
Number of atoms
28440
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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