Mlearn -- ColabFit
Collection
Datasets from mlearn -- Zuo et al., JPCA 2020 (https://doi.org/10.1021/acs.jpca.9b08723) in ColabFit format • 12 items • Updated
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Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Si test. ColabFit, 2023. https://doi.org/10.60732/e16c3975
Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Si test. ColabFit, 2023. https://doi.org/10.60732/e16c3975This 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_lvjng6g41bwy_0
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Dataset Name
mlearn Si test
Description
A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Si configurations
Dataset authors
Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong
Publication
https://doi.org/10.1021/acs.jpca.9b08723
Original data link
https://github.com/materialsvirtuallab/mlearn
License
BSD-3-Clause
Number of unique molecular configurations
25
Number of atoms
1525
Elements included
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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