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string | dataset_total_elements_ratios
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string | dataset_extended_id
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] | null |
[] | null | null | null | -1,103.75404 | null | 0.008067 | 0.047601 |
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MD_1086845055867124744315202
| 2024-08-16T14:51:28 |
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PO_1383869619059794051205761
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3679778918815663506132216054163397712094184319137944954332968840799923681505259025927277914277870654963567003621130034775189530763275164900498903276655
|
CO_3679778918815663506132216
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,102.69464 | null | 0.046141 | 0.385559 |
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MD_1086845055867124744315202
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PO_7083121622191564679004225
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_3737641110217944827172483
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.5361 | null | 0.006317 | 0.036266 |
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MD_1086845055867124744315202
| 2024-08-16T15:13:36 |
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PO_1178445745607808420786553
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3754810854542378936696504847855586799046148233846628063746910971888005014761403389070612272883083861497311200455228573746985381740134989382963703877906310
|
CO_3754810854542378936696504
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.40193 | null | 0.056751 | 0.244413 |
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MD_1086845055867124744315202
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PO_7427755139573851387868074
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3765353893019529984853421
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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[] | null | null | null | -1,102.60286 | null | 0.050751 | 0.317252 |
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MD_1086845055867124744315202
| 2024-08-16T14:20:43 |
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PO_1195247017084897127296016
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_3917829458771263566203257
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
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0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.52172 | null | 0.056271 | 0.375649 |
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MD_1086845055867124744315202
| 2024-08-16T15:21:24 |
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PO_8302509045607839313798287
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_3960515808022279953837399
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,102.7947 | null | 0.09209 | 0.443441 |
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MD_1086845055867124744315202
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PO_3763211120694531389679785
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
3964562156898959891171001276949650675826665634573945938171421052411948217406818939221162890556903724912235383174936080286373973719959296759842364184153542
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CO_3964562156898959891171001
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.34919 | null | 0.059946 | 0.252219 |
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MD_1086845055867124744315202
| 2024-08-16T15:12:58 |
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PO_1137013697373322149636616
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3973650136675323132414676042573138180538191430430491003685588244749426822735065939375577649334635560697029377054825831884175259123565281714944917857096406
|
CO_3973650136675323132414676
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.39401 | null | 0.061995 | 0.409678 |
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MD_1086845055867124744315202
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PO_8116303110354117577393817
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3981517427358769673764352
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.55172 | null | 0.055412 | 0.249843 |
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MD_1086845055867124744315202
| 2024-08-16T15:09:21 |
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PO_7357319919417201186610733
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4028327682358262434571794
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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] | null |
[] | null | null | null | -1,103.34944 | null | 0.063021 | 0.208297 |
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MD_1086845055867124744315202
| 2024-08-16T14:18:28 |
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|
PO_1164300154576018150765989
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_4052434424937239989789604
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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] | null |
[] | null | null | null | -1,103.50155 | null | 0.056966 | 0.203452 |
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MD_1086845055867124744315202
| 2024-08-16T14:50:55 |
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PO_1108778599001080536301946
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
4081984961678809494501119360121271999886591639122069263203470170440019036615250957186031805293478560560175993669401979072892492541707754375748995622766731
|
CO_4081984961678809494501119
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.4284 | null | 0.061268 | 0.363507 |
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MD_1086845055867124744315202
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PO_7520273652188442423780634
| null | null | null |
[
"dataset_1593"
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4097961501334043398584491
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,103.47352 | null | 0.059501 | 0.246935 |
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MD_1086845055867124744315202
| 2024-08-16T14:14:01 |
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PO_5732434863197259091641597
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
4143724306077366612862421513992141033793878534793137791989794309650714706907029037476744733008506837859223563128120847911660906729025552025854291597318872
|
CO_4143724306077366612862421
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.09233 | null | 0.070247 | 0.145606 |
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MD_1086845055867124744315202
| 2024-08-16T14:39:12 |
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PO_4005170311667329777711557
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_4158082270228201025766807
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
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A2B
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[] | null | null | null | -1,103.56097 | null | 0.006535 | 0.058917 |
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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"O"
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.69549 | null | 0.007114 | 0.053801 |
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MD_1086845055867124744315202
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PO_1054146065070182496751947
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4270950839898473455452369
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,102.12177 | null | 0.083162 | 0.400913 |
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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[] | null | null | null | -1,103.44551 | null | 0.012588 | 0.069917 |
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MD_1086845055867124744315202
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PO_5221464925993620190254423
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4358424149553150677391972
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
]
] |
[
3
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2023
|
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.46721 | null | 0.053536 | 0.202067 |
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MD_1086845055867124744315202
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PO_1727461573899816206440784
| null | null | null |
[
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[
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CO_4368500922320080394043040
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HO_PNAS_2019
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[
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"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.37489 | null | 0.058053 | 0.262618 |
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MD_1086845055867124744315202
| 2024-08-16T15:19:14 |
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PO_1331550412329887919840308
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
438033054328395628070982686392785923607603613449030802232809069106739257448549718267956989601886720719971118159830916516702082510757670709712180510520613
|
CO_4380330543283956280709826
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.59205 | null | 0.00801 | 0.053169 |
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MD_1086845055867124744315202
| 2024-08-16T15:17:28 |
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PO_6760483366943464956388911
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4391283695854407581705412
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,103.39251 | null | 0.059261 | 0.256246 |
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,103.4271 | null | 0.059222 | 0.279663 |
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MD_1086845055867124744315202
| 2024-08-16T14:55:25 |
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PO_2965818344290573325128615
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4442179201146201047643253
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,103.50018 | null | 0.056083 | 0.19566 |
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PO_1225195039604437955099821
| null | null | null |
[
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[
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CO_4444634146136719391354104
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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3
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
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[] | null | null | null | -1,103.75213 | null | 0.009382 | 0.053882 |
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MD_1086845055867124744315202
| 2024-08-16T14:21:07 |
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PO_5782494933025092956323779
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
4552441655429609930712506625488411592018002120422480698750150434517170407262258892952779879519511475992715465435922924770265984954358273581963697816557677
|
CO_4552441655429609930712506
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,101.93943 | null | 0.059754 | 0.434746 |
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MD_1086845055867124744315202
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PO_1086426884758545615564369
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_4562804967114836031233565
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,102.72819 | null | 0.063238 | 0.340542 |
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MD_1086845055867124744315202
| 2024-08-16T15:18:30 |
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PO_2073700502756651669461987
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
4571202481291540490192534460738741767883127452307440210753281402168415030945560947433324803255638376019090655638408555387743531861187556125308094662287104
|
CO_4571202481291540490192534
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.37411 | null | 0.05798 | 0.201175 |
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MD_1086845055867124744315202
| 2024-08-16T14:16:50 |
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PO_7721924460929903681414254
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
4631608826532850763264232292923414738004009859674185797691355198317235673715933889169146792492840846881947556476602803317468290067404252127762123442574344
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CO_4631608826532850763264232
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.29613 | null | 0.058389 | 0.18181 |
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[
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CO_4674460302849910751913181
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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3
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.41779 | null | 0.062446 | 0.29653 |
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MD_1086845055867124744315202
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PO_1203996019998815660732437
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4676493865010521377272916
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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[] | null | null | null | -1,103.38731 | null | 0.058021 | 0.206522 |
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MD_1086845055867124744315202
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PO_5172827396228537234233958
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4691391578770694647988400
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,103.51632 | null | 0.015634 | 0.263858 |
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MD_1086845055867124744315202
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PO_2341656482146228928665503
| null | null | null |
[
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[
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CO_4711079869763611387923876
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[
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] | null |
[] | null | null | null | -1,103.24051 | null | 0.06079 | 0.363507 |
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MD_1086845055867124744315202
| 2024-08-16T15:08:29 |
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PO_8663362407763094261320330
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
4754274216499828229074495498852482636923821695036489304259084171733882776246132444972055872688066785456764731943925214731745987738670355276718203135341115
|
CO_4754274216499828229074495
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.46202 | null | 0.057922 | 0.31474 |
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MD_1086845055867124744315202
| 2024-08-16T14:21:12 |
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PO_2183991881689078552811043
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_4785101520616279438027085
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.93737 | null | 0.078589 | 0.315273 |
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MD_1086845055867124744315202
| 2024-08-16T15:29:57 |
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PO_1005457844814400109577978
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_4821295551795028428322734
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.5415 | null | 0.054621 | 0.230263 |
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MD_1086845055867124744315202
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PO_4935082030725281628073476
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4839999652737187621711655
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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[] | null | null | null | -1,103.36333 | null | 0.060138 | 0.20102 |
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MD_1086845055867124744315202
| 2024-08-16T14:20:35 |
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PO_8332085692957378499846393
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_4862637797563726479563088
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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MD_1086845055867124744315202
| 2024-08-16T15:03:55 |
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PO_1276737673474710479758473
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_4912022405034810327188732
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.38883 | null | 0.060359 | 0.371244 |
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MD_1086845055867124744315202
| 2024-08-16T14:13:40 |
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PO_1884080940217304375549464
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
4966473863367695066009671813061329011188110584118392964335405124071339941760135261955263198138405528283221508749535937219701488300814987029936402456779098
|
CO_4966473863367695066009671
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.89219 | null | 0.008364 | 0.048031 |
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MD_1086845055867124744315202
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PO_1110141444278327798189143
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_5011889806465062527478372
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.44772 | null | 0.056016 | 0.146002 |
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MD_1086845055867124744315202
| 2024-08-16T14:43:19 |
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PO_4625277307378765718785824
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
502230411691347732115782583827219617183928433981773914879254380856104100685544059167751576295637317653939629779047988883516516068623369856431474403941277
|
CO_5022304116913477321157825
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.1581 | null | 0.058707 | 0.173223 |
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MD_1086845055867124744315202
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PO_2128138560138600065981588
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_5069770031729321266834154
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.23321 | null | 0.048128 | 0.238831 |
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MD_1086845055867124744315202
| 2024-08-16T14:11:56 |
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PO_9853890588892339406042009
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_5174579377884160178611905
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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"DS_o73heom14iew_0"
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|
CO_5189495307955019239601411
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[
1,
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.02127 | null | 0.070555 | 0.161381 |
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MD_1086845055867124744315202
| 2024-08-16T15:03:17 |
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PO_1330853859677110822888134
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_5213148375226031670414023
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.48744 | null | 0.058354 | 0.263084 |
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MD_1086845055867124744315202
| 2024-08-16T14:43:22 |
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PO_1252961241643095611961859
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_5236587773897301012645573
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.44685 | null | 0.062026 | 0.407446 |
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MD_1086845055867124744315202
| 2024-08-16T14:19:26 |
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PO_8483419509084907899226767
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
5280417849701100474668105730135567500927974063756662880637176989468831603204426025855510385984815326972209922812270057054601343646207983277579150008543139
|
CO_5280417849701100474668105
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.29585 | null | 0.063687 | 0.281295 |
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MD_1086845055867124744315202
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PO_1309274574022489369171395
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_5280632716645721389088511
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.19839 | null | 0.073127 | 0.389088 |
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MD_1086845055867124744315202
| 2024-08-16T14:46:17 |
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PO_9007552252266778214131830
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
5321300400149835337278983302329926974487122267534239890148511198567330262678898658482581275937716068410432346068691156534611773019214008922264300714404802
|
CO_5321300400149835337278983
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
1,
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.97956 | null | 0.073531 | 0.392921 |
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MD_1086845055867124744315202
| 2024-08-16T15:04:15 |
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PO_5644437216335059473252140
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_5529544190587779008697263
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.43836 | null | 0.010845 | 0.085543 |
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MD_1086845055867124744315202
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PO_1246670034914402208722565
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_5540374072222526860884315
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,102.85326 | null | 0.077189 | 0.223463 |
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MD_1086845055867124744315202
| 2024-08-16T14:48:50 |
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PO_9846827162469761447430505
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_5559590749474770738090085
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,101.96814 | null | 0.055263 | 0.371784 |
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MD_1086845055867124744315202
| 2024-08-16T14:44:47 |
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PO_9482525178051371030073772
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_5590580211375148822113200
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,103.30277 | null | 0.05391 | 0.154231 |
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[
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CO_5626657414335498414883493
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.06147 | null | 0.078013 | 0.37774 |
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MD_1086845055867124744315202
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PO_1092706662347744985842664
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_5737635712708379615377264
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
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A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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] | null |
[] | null | null | null | -1,101.61082 | null | 0.087809 | 0.388486 |
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MD_1086845055867124744315202
| 2024-08-16T14:20:12 |
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PO_4755835144525244008320493
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_5797495285664592595356545
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
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0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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"DS_o73heom14iew_0"
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|
CO_5822200577478682237995431
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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true,
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[
1,
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| 1 |
CP2K
|
DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.95999 | null | 0.010967 | 0.059941 |
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MD_1086845055867124744315202
| 2024-08-16T14:39:18 |
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PO_1281385241803080489546782
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_5926681833146230391461029
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.44958 | null | 0.059661 | 0.22525 |
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MD_1086845055867124744315202
| 2024-08-16T15:17:58 |
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PO_2464881321893660071212730
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_5954175502397981186211558
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.9056 | null | 0.013294 | 0.091358 |
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MD_1086845055867124744315202
| 2024-08-16T14:24:29 |
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PO_5039919670692770888111239
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_5976885384784310064662666
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.29259 | null | 0.0713 | 0.340579 |
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MD_1086845055867124744315202
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PO_6144956952776774967583101
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6023443799446687699816371
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
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A2B
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[] | null | null | null | -1,102.81018 | null | 0.059705 | 0.177211 |
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.42307 | null | 0.058278 | 0.194829 |
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MD_1086845055867124744315202
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PO_5010761028304674134657286
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6048142469119673901400813
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,102.93544 | null | 0.058593 | 0.394387 |
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MD_1086845055867124744315202
| 2024-08-16T15:18:29 |
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|
PO_4412934422283573483099318
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_6051860968739944924874409
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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] | null |
[] | null | null | null | -1,103.4541 | null | 0.054603 | 0.199922 |
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MD_1086845055867124744315202
| 2024-08-16T14:24:17 |
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PO_9419750470907852300600659
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
6107456970942386414839817400189368313095805046477978650868714977174386687300861273313424204005546248562534086008529082040304079160990660953176756917517240
|
CO_6107456970942386414839817
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,102.70803 | null | 0.047468 | 0.150507 |
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MD_1086845055867124744315202
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PO_2487562594354640772426334
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6136003199397037504921789
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.0252 | null | 0.080784 | 0.387959 |
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MD_1086845055867124744315202
| 2024-08-16T14:56:19 |
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PO_3818595213601857228627702
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
6154789351200151534846696294508471809456835831373395806848381427181721159280991714919031888361757896125550297762722762266580494872830188794759799726867431
|
CO_6154789351200151534846696
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,102.95217 | null | 0.081736 | 0.436613 |
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MD_1086845055867124744315202
| 2024-08-16T14:24:14 |
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PO_3082376779858438359028759
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_6176525710666945294127375
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[] | null | null | null | -1,103.44491 | null | 0.06312 | 0.307791 |
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.48853 | null | 0.053968 | 0.217022 |
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MD_1086845055867124744315202
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PO_1828266585713244725009284
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_6329628786160532207312709
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,101.99792 | null | 0.061382 | 0.332379 |
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| null | null | null |
[
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HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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3
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2023
|
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
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] | null |
[] | null | null | null | -1,103.49045 | null | 0.055952 | 0.249593 |
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MD_1086845055867124744315202
| 2024-08-16T14:55:17 |
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PO_3205191145451157694903758
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_6432360061596668057725938
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
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2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.50543 | null | 0.024168 | 0.387765 |
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MD_1086845055867124744315202
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PO_9127355945647426220612867
| null | null | null |
[
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[
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CO_6463689276602281870685134
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,103.13878 | null | 0.058852 | 0.18072 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:37:42 |
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PO_2279465343006058875531670
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
6504412882308624232776702167563785933559463168236285721954066356028506660481107839508405423294262053790156267513607884824615255173470576373966045606012250
|
CO_6504412882308624232776702
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.50755 | null | 0.058412 | 0.264515 |
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MD_1086845055867124744315202
| 2024-08-16T14:35:59 |
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PO_5597532525311715055320644
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6556986558782862378944381
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.04053 | null | 0.04667 | 0.346003 |
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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3
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.99691 | null | 0.059068 | 0.424994 |
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MD_1086845055867124744315202
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PO_1138647703678231592963841
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6655767368872419322984167
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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1,
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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] | null |
[] | null | null | null | -1,102.9583 | null | 0.056827 | 0.163164 |
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MD_1086845055867124744315202
| 2024-08-16T15:37:36 |
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PO_6509990080251675724458361
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_6693210735294232467463834
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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MD_1086845055867124744315202
| 2024-08-16T15:18:38 |
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PO_5361659505201391120588800
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_6730203487096439915975129
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.38457 | null | 0.061039 | 0.290975 |
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MD_1086845055867124744315202
| 2024-08-16T15:10:10 |
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PO_4921642946876309495623933
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_6738832469865717134787001
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,103.45065 | null | 0.054573 | 0.175015 |
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MD_1086845055867124744315202
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PO_5666176957341384388741691
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_6779750849479347760025176
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HO_PNAS_2019
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[
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"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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DFT-revPBE0+D3
| null |
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[
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] | null |
[] | null | null | null | -1,103.38915 | null | 0.05511 | 0.170601 |
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|
MD_1086845055867124744315202
| 2024-08-16T14:57:26 |
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|
PO_1231125325570109882835331
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
6783600817051489458308083509405792789315046781561437398263272290043898689422357022514264694951601247652509665752392823040448766734830315708214964164042789
|
CO_6783600817051489458308083
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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] |
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 192 |
[
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0
],
[
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0
],
[
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] |
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[] | null | null | null | -1,103.29285 | null | 0.067632 | 0.32148 |
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MD_1086845055867124744315202
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PO_1055235423177276317179956
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6820115642829561382306183
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.02525 | null | 0.06173 | 0.15657 |
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.55802 | null | 0.069842 | 0.361082 |
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MD_1086845055867124744315202
| 2024-08-16T14:52:37 |
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PO_5282670077278765905033426
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_6916194438906098026542754
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
]
] |
[
3
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2023
|
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0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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| 2024-08-16T14:18:58 |
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|
PO_8858088101030468822107862
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_6946381102854751492926663
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.55862 | null | 0.053326 | 0.219128 |
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MD_1086845055867124744315202
| 2024-08-16T14:24:46 |
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PO_5495115726420515557584074
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
6988761413303937392123855808036028233594961503217515005568841208822690121415848063997941073395631648181032736434688411337171879342299368387699569722421709
|
CO_6988761413303937392123855
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[] | null | null | null | -1,103.60257 | null | 0.012743 | 0.1006 |
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MD_1086845055867124744315202
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PO_1738581463448583424830206
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_6997957872377152672099763
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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[
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] | null |
[] | null | null | null | -1,103.46713 | null | 0.06275 | 0.371716 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:25:41 |
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|
PO_4879673498503420659609093
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
7025195148646600742247099511122531084176069455844229980523565152963529265159920889205467879668388663612618770787745060558928129164683953782232255059124733
|
CO_7025195148646600742247099
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
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