Datasets:
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End of preview. Expand
in Data Studio
Cite this dataset
Fan, Z. NEP PRB 2021. ColabFit, 2023. https://doi.org/10.60732/7cc0df9e
Cite this dataset
Fan, Z. NEP PRB 2021. ColabFit, 2023. https://doi.org/10.60732/7cc0df9eThis 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_yg0yzoiwoux8_0
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Dataset Name
NEP PRB 2021
Description
Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dataset includes predicted force, potential energy and virial values.
Dataset authors
Zheyong Fan
Publication
https://doi.org/10.1103/PhysRevB.104.104309
Original data link
https://doi.org/10.5281/zenodo.5109599
License
CC-BY-4.0
Number of unique molecular configurations
7077
Number of atoms
528999
Elements included
Pb, Si, Te
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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