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string | configuration_metadata
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PO_1000907598754255445668550
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DS_u40eq96ge40x_0
| 1
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VASP 5.4.4
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DFT-PBE
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DS_u40eq96ge40x_0
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VASP 5.4.4
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DFT-PBE
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DS_u40eq96ge40x_0
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Hf32O64
|
HfO2
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A2B
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[
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[
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[
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data/MD/4383/MD_6529784043051835752574383.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. HfO2 NPJ 2020. ColabFit, 2023. https://doi.org/10.60732/dcb4440a
Cite this dataset
Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. HfO2 NPJ 2020. ColabFit, 2023. https://doi.org/10.60732/dcb4440aThis 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_u40eq96ge40x_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HfO2 NPJ 2020
Description
6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
Dataset authors
Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gábor Csányi, Chris Benmore, Álvaro Vázquez-Mayagoitia
Publication
https://doi.org/10.1038/s41524-020-00367-7
Original data link
https://github.com/argonne-lcf/active-learning-md
License
MIT
Number of unique molecular configurations
5999
Number of atoms
575904
Elements included
Hf, O
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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