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End of preview. Expand in Data Studio
Cite this dataset
Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. MTPu 2023. ColabFit, 2024. https://doi.org/10.60732/41115bd2
Cite this dataset
Zongo, K., Sun, H., Ouellet-Plamondon, C., and Beland, L. K. MTPu 2023. ColabFit, 2024. https://doi.org/10.60732/41115bd2This 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_326i4urabisb_0
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https://materials.colabfit.org
Dataset Name
MTPu 2023
Description
A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure.
Dataset authors
Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Beland
Publication
https://doi.org/10.1038/s41524-024-01390-8
Original data link
https://gitlab.com/Kazongogit/MTPu
License
CC-BY-4.0
Number of unique molecular configurations
1061
Number of atoms
71594
Elements included
O, Si
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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