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End of preview. Expand in Data Studio
Cite this dataset
Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5
Cite this dataset
Morawietz, T., and Behler, J. HDNNP H2O. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5This 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_in2572v33lon_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HDNNP H2O
Description
Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).
Dataset authors
Tobias Morawietz, Jörg Behler
Publication
https://doi.org/10.1073/pnas.1602375113
Original data link
https://doi.org/10.5281/zenodo.2634097
License
CC-BY-4.0
Number of unique molecular configurations
14537
Number of atoms
1523796
Elements included
H, O
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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