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PO_1002555018608221200472103
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10025550186082212004721035152567222261882500053464288366858772572058039626442265538778112528037207209081927347773962487561018319515315750338721976042426218
| 2025-04-16T21:13:01
|
DS_p9qjlc9l8scx_0
| 1
|
Molpro
|
CCSD(T)-F12a
| -0.036884
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1118017435732487046922500
|
111801743573248704692250036756040355952207337430318186428106673436013882612301726782299519938102260507043028841874563226370088544970501921254134510963144
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[
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[
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-4.58963004,
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],
[
0.78107125,
-3.66282857,
1.77439337
]
] |
[
false,
false,
false
] |
H6O3
|
H2O
|
A2B
|
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
1,
1,
1,
1,
1,
1,
8,
8,
8
] | 9
| 2
| 0
|
[
0,
0,
0
] |
[
"q-aqua_3-body_472"
] | null |
data/MD/3439/MD_5301545637752331168653439.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ", "hash": "530154563775233116865343921278386684590445961722637995445926969461950894944332626449730698626459873481020915298001049867731742980801642259615737864125012", "id": "MD_5301545637752331168653439"}
|
PO_1002514452147232938986112
|
10025144521472329389861121401171138244572422848460393975808279130342350828426733802729186455193341083952583776858910093165085988671278349365580590262190911
| 2025-04-16T20:20:45
|
DS_p9qjlc9l8scx_0
| 1
|
Molpro
|
CCSD(T)/CBS
| -0.181479
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6876074995782941831270593
|
6876074995782941831270593634427392650411889482694727109480820118181653184316141328587828355677056004455431698405286690773159102683769081369095460381310986
|
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[
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0,
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[
[
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[
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[
-1.55360153,
-0.05355188,
0
],
[
1.43558532,
0.00585859,
0
]
] |
[
false,
false,
false
] |
H4O2
|
H2O
|
A2B
|
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
1,
1,
1,
1,
8,
8
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"q-aqua_2-body_28506"
] | null |
data/MD/3083/MD_8500581738701534499353083.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ + aug-cc-pVQZ extrapolation", "hash": "8500581738701534499353083890683137459319647218071856178275580992806919717509161891701302286988434384904410787276080090415383596912824369182881629374382239", "id": "MD_8500581738701534499353083"}
|
End of preview. Expand
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Cite this dataset
Yu, Q., Qu, C., Houston, P. L., Conte, R., Nandi, A., and Bowman, J. M. q-AQUA. ColabFit, 2023. https://doi.org/10.60732/e8b084a9
Cite this dataset
Yu, Q., Qu, C., Houston, P. L., Conte, R., Nandi, A., and Bowman, J. M. q-AQUA. ColabFit, 2023. https://doi.org/10.60732/e8b084a9This 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_p9qjlc9l8scx_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
q-AQUA
Description
The a-AQUA dataset was generated to address the need for a training set for a water PES that includes 2-body, 3-body and 4-body interactions calculated at the CCSD(T) level of theory. Structures were selected from the existing HBB2-pol and MB-pol datasets. For each water dimer structure, CCSD(T)/aug-cc-pVTZ calculations were performed with an additional 3s3p2d1f basis set; exponents equal to (0.9, 0.3, 0.1) for sp, (0.6, 0.2) for d, and 0.3 for f. This additional basis is placed at the center of mass (COM) of each dimer configuration. The basis set superposition error (BSSE) correction was determined with the counterpoise scheme. CCSD(T)/aug-cc-pVQZ calculations were then performed with the same additional basis set and BSSE correction. Final CCSD(T)/CBS energies were obtained by extrapolation over the CCSD(T)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVQZ 2-b energies. All ab initio calculations were performed using Molpro package.Trimer structures were calculated at CCSD(T)-F12a/aug-cc-pVTZ with BSSE correction. Four-body structure calculations were performed at CCSD(T)-F12 level.
Dataset authors
Qi Yu, Chen Qu, Paul L. Houston, Riccardo Conte, Apurba Nandi, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jpclett.2c00966
Original data link
https://github.com/jmbowma/q-AQUA
License
MIT
Number of unique molecular configurations
120162
Number of atoms
877128
Elements included
H, O
Properties included
energy
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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