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-0.0180543,
-0.0379179
],
[
0.0335535,
0.00050545,
0.0... | [] | null | null | null | null | null | null | 0.415827 | 0.076092 | null | CO_5194256214683904459086873 | 5194256214683904459086873221169655628606901525898915880199423399546752047641279950611143354880862695188765459602866623262465211863865075149743014410673362 | 7620730975107890665569630568683930469032328061521678119245331058184520871510538671647928418197406367172264229940863564570802886318461998125632015090723814 | [
[
25.15961,
0,
0
],
[
-0.000001,
25.15961,
0
],
[
-0.000001,
-0.000001,
25.15961
]
] | [
[
11.6163,
24.286,
7.52726
],
[
11.7602,
24.3613,
5.63163
],
[
10.3811,
0.480187,
7.67918
],
[
22.42,
1.74437,
13.2214
],
[
23.2997,
2.57962,
14.7132
],
[
20.5834,
1.90918,
13.5126
],
[
14.6835,
22.5074,
17.8... | [
true,
true,
true
] | H128O64 | H2O | A2B | [
"H",
"O"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1,
8... | 192 | 2 | 3 | [
1,
1,
1
] | [
"dataset_1593"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. HO PNAS 2019. ColabFit, 2023. https://doi.org/10.60732/07f8deb4
Cite this dataset
Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. HO PNAS 2019. ColabFit, 2023. https://doi.org/10.60732/07f8deb4This 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_o73heom14iew_0
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https://materials.colabfit.org
Dataset Name
HO PNAS 2019
Description
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
Dataset authors
Bingqing Cheng, Edgar A. Engel, Jörg Behler, Christoph Dellago, Michele Ceriotti
Publication
https://doi.org/10.1073/pnas.1815117116
Original data link
https://archive.materialscloud.org/record/2018.0020/v1
License
CC-BY-4.0
Number of unique molecular configurations
1588
Number of atoms
304896
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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