Datasets:
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PO_1002097861903301970656233 | 10020978619033019706562338227113488793269994352818833985300596966154937391890631416104325703889904839488557586613586215222121455590851263496143575931776321 | 2025-04-16T21:21:36 | DS_58y020ce6b6j_0 | 1 | VASP | DFT-PBE | -42.324481 | [
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[
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0,
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true,
true,
true
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1
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30
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0,
0,
0
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true,
true,
true
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"Zn"
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1
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30,
30
] | 2 | 1 | 0 | [
0,
0,
0
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"zn_mtp_cms2023_11906"
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Cite this dataset
Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18
Cite this dataset
Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. Zn MTP CMS2023. ColabFit, 2024. https://doi.org/10.60732/54902e18This 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_58y020ce6b6j_0
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https://materials.colabfit.org
Dataset Name
Zn MTP CMS2023
Description
A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to derive a potential capable of accurately describing a broad spectrum of local atomic configurations in Zn.
Dataset authors
Haojie Mei, Luyao Cheng, Liang Chen, Feifei Wang, Jinfu Li, Lingti Kong
Publication
https://doi.org/10.1016/j.commatsci.2023.112723
Original data link
https://github.com/meihaojie/Zn_system/tree/main
License
CC-BY-4.0
Number of unique molecular configurations
13299
Number of atoms
276240
Elements included
Zn
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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