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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 86 | 4 | 3 | [
1,
1,
1
] | [
"undoped_training"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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Cite this dataset
Schaaf, L., Fako, E., De, S., Schafer, A., and Csanyi, G. COHInPt schaaf 2023. ColabFit, 2023. https://doi.org/10.60732/d16f9667
Cite this dataset
Schaaf, L., Fako, E., De, S., Schafer, A., and Csanyi, G. COHInPt schaaf 2023. ColabFit, 2023. https://doi.org/10.60732/d16f9667This 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_l9f0rjjqfd67_0
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Dataset Name
COHInPt schaaf 2023
Description
Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indium oxide catalyst, with and without platinum doping.
Dataset authors
Lars Schaaf, Edvin Fako, Sandip De, Ansgar Schafer, Gabor Csanyi
Publication
https://doi.org/10.1038/s41524-023-01124-2
Original data link
https://doi.org/10.5281/zenodo.8268726
License
CC-BY-4.0
Number of unique molecular configurations
1994
Number of atoms
163746
Elements included
C, H, In, O, Pt
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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