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End of preview. Expand in Data Studio
Cite this dataset
Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d
Cite this dataset
Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1dThis 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_eyo7scxvrfq0_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
DAS MLIP CoSb MgSb
Description
Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).
Dataset authors
Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang
Publication
https://doi.org/10.1103/PhysRevB.104.094310
Original data link
https://doi.org/10.1103/PhysRevB.104.094310
License
CC-BY-4.0
Number of unique molecular configurations
846
Number of atoms
247744
Elements included
Mg, Sb
Properties included
energy, atomic forces
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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