property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
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string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
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float64 | mean_force_norm
float64 | energy_above_hull
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string | structure_hash
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list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4937579094482970076713560
|
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| 2025-04-16T18:04:50
|
DS_o73heom14iew_0
| 1
|
CP2K
|
DFT-revPBE0+D3
| -1,103.3212
|
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23.15,
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[
11.4836,
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[
12.0445,
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[
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[
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[
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19.8775,
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21.7047,
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[
18.8794,
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[
2.72041,
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[
4.04627,
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[
2.20122,
0.746479,
1.35692
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[
24.4996,
23.4823,
20.0427
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[
0.405956,
24.998,
20.7328
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[
23.2166,
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21.0579
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[
20.0954,
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[
21.7871,
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[
20.4791,
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[
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[
8.89483,
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7.29995,
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[
9.54764,
13.3689,
16.0205
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[
9.46209,
11.3363,
16.2188
],
[
10.142,
13.368,
14.1927
]
] |
[
true,
true,
true
] |
H128O64
|
H2O
|
A2B
|
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
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] | 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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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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