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End of preview. Expand in Data Studio
Cite this dataset
Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670
Cite this dataset
Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670This 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_k85kj1kiekip_0
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Dataset Name
DeePMD SE
Description
127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition
Dataset authors
Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Saidi, Roberto Car, Weinan E
Publication
https://papers.nips.cc/paper_files/paper/2018/file/e2ad76f2326fbc6b56a45a56c59fafdb-Paper.pdf
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset
License
LGPL-3.0-only
Number of unique molecular configurations
126631
Number of atoms
26210897
Elements included
Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, Si, Ti
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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