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] | null |
[] | null | null | null | -1,103.38566 | null | 0.064107 | 0.265164 |
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MD_1086845055867124744315202
| 2024-08-16T15:07:28 |
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PO_8497435569743891041352097
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
12716667898286443901882472644365077450734045511325267340181976883822939280936505964258027915416174596784855811088421227087389297596613105845714298041074222
|
CO_1271666789828644390188247
|
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 | -1,103.34429 | null | 0.061735 | 0.200017 |
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MD_1086845055867124744315202
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PO_8634584452994372559467540
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1273169287908233120006545
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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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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.50927 | null | 0.052369 | 0.202949 |
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MD_1086845055867124744315202
| 2024-08-16T14:34:02 |
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PO_7333031999295910164332822
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1276888229661933269849742
|
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 | -1,103.84476 | null | 0.00559 | 0.027827 |
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MD_1086845055867124744315202
| 2024-08-16T14:44:21 |
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PO_1227041864380198098936825
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1277669841735901589009222
|
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.
|
[
"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 | -1,103.16447 | null | 0.057179 | 0.201015 |
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MD_1086845055867124744315202
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PO_5768969681032018332454613
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1288929965157550991395268
|
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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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
| 2024-08-16T14:17:49 |
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PO_1114896923149196962679540
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
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CO_1290291214042359449015032
|
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"
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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 | -1,102.97336 | null | 0.05852 | 0.224071 |
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MD_1086845055867124744315202
| 2024-08-16T14:50:10 |
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PO_1445528877883009237103306
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
13012666043958634480295606986426651371052505424863412744113815554634514265810934701669673431639709275370901405118887489539282914286805415987870798379331490
|
CO_1301266604395863448029560
|
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 | -1,103.45523 | null | 0.057922 | 0.202844 |
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MD_1086845055867124744315202
| 2024-08-16T14:14:41 |
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PO_5018287982860267020845026
| null | null | null |
[
"dataset_1593"
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1303861761774598885560454
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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
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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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[
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.79956 | null | 0.012809 | 0.069195 |
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MD_1086845055867124744315202
| 2024-08-16T14:35:57 |
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PO_6641133918848283014395297
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1304395051940382122313662
|
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 | -1,103.38418 | null | 0.054001 | 0.135838 |
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MD_1086845055867124744315202
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PO_1163930339476269716193037
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1306148614801071470324536
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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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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 | -1,103.53801 | null | 0.053435 | 0.182637 |
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MD_1086845055867124744315202
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PO_9305398096460545074031695
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1310391807319311891184661
|
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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"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1311498153143859659854089
|
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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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.43403 | null | 0.0595 | 0.240186 |
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MD_1086845055867124744315202
| 2024-08-16T15:15:32 |
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PO_6841664816200674912749813
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
13192546303894546791923880538489943159589034004655381341038262093749898481097989768416560387241553160643316068396819060213281548616850158325250389336618289
|
CO_1319254630389454679192388
|
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 | -1,103.10672 | null | 0.054657 | 0.203686 |
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MD_1086845055867124744315202
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PO_1140188921097437741557485
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1320793143252240045022139
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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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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.46145 | null | 0.058167 | 0.220428 |
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MD_1086845055867124744315202
| 2024-08-16T15:11:54 |
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PO_6205644819165476210388647
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
13278653559518142920781848232192839388168740702660194934879581611810932853938526732829316276487613887167632613140615780564775092719185614618045015023405382
|
CO_1327865355951814292078184
|
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 | -1,102.23447 | null | 0.075768 | 0.235362 |
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MD_1086845055867124744315202
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PO_1219303017547684771543365
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1329034714048501192541600
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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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[] | null | null | null | -1,102.78301 | null | 0.061875 | 0.314053 |
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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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{'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 | -1,102.8641 | null | 0.090054 | 0.426038 |
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MD_1086845055867124744315202
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PO_1553803304919169880467404
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1334950572517450553928801
|
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 | -1,103.42598 | null | 0.057783 | 0.266637 |
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MD_1086845055867124744315202
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PO_4674106053869392571670931
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1336568563084356069658436
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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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] | null |
[] | null | null | null | -1,103.45588 | null | 0.060443 | 0.268812 |
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MD_1086845055867124744315202
| 2024-08-16T15:18:09 |
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PO_1277995302249925714807570
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
13372381263170393313704204697907481417178602849823330673808973301862068324585100200393986607452365731489107885629415224447529385945815941160385536833727384
|
CO_1337238126317039331370420
|
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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[] | null | null | null | -1,102.19311 | null | 0.085192 | 0.304497 |
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MD_1086845055867124744315202
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PO_1131951156593417666595743
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1339301174559086866017661
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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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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.47636 | null | 0.057525 | 0.233539 |
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MD_1086845055867124744315202
| 2024-08-16T14:31:31 |
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PO_1076102914087778782796730
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
1352534661619988182450402989325493452292137725174493785356790890908657484475481835638788928772076225591520723690220965468588045687367168076862224564530522
|
CO_1352534661619988182450402
|
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 | -1,103.38608 | null | 0.061016 | 0.363007 |
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MD_1086845055867124744315202
| 2024-08-16T14:36:57 |
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PO_1552437565462533985500062
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1398370186866865627375942
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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 | -1,103.39084 | null | 0.061058 | 0.236872 |
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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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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 | -1,103.45113 | null | 0.058695 | 0.214257 |
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MD_1086845055867124744315202
| 2024-08-16T14:53:06 |
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PO_2381529640462381054497512
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1433324367630019257271504
|
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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"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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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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true,
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[
1,
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| 1 |
CP2K
|
DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.71292 | null | 0.012609 | 0.070102 |
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MD_1086845055867124744315202
| 2024-08-16T15:17:32 |
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PO_1306723349758068211681419
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
1500834372420676502987216677795333489004237334708542985149799128924661188340102571203766433081006221814742824170338088902548392191895821522977631814158706
|
CO_1500834372420676502987216
|
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 | -1,103.34862 | null | 0.06571 | 0.226819 |
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MD_1086845055867124744315202
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PO_1131441586258952121783278
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1541448931128473790079636
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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 | -1,103.29951 | null | 0.069479 | 0.383089 |
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MD_1086845055867124744315202
| 2024-08-16T14:42:16 |
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PO_1189095751664910543721211
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
1543132470412662816349822167389453741087006895860660792150506762349079158829253559044790041036797970927316544659710588300452976254965961584871943339404154
|
CO_1543132470412662816349822
|
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 | -1,103.07595 | null | 0.044771 | 0.13372 |
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MD_1086845055867124744315202
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PO_3107871437450397371121682
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1544641906137621850849332
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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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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 | -1,103.43952 | null | 0.057614 | 0.169802 |
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MD_1086845055867124744315202
| 2024-08-16T15:29:03 |
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PO_1036083221588742191445007
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1691374320719634412741874
|
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 | -1,103.76502 | null | 0.0121 | 0.065294 |
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MD_1086845055867124744315202
| 2024-08-16T15:14:01 |
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PO_1215816821804797374180388
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1724520481404410482193249
|
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 | -1,102.20358 | null | 0.068252 | 0.445927 |
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MD_1086845055867124744315202
| 2024-08-16T15:39:00 |
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PO_2072981995928992460803765
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1791663689049746653663426
|
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 | -1,102.98331 | null | 0.088778 | 0.371927 |
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MD_1086845055867124744315202
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PO_7071347484463323028262981
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1805055494191445822391914
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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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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.41587 | null | 0.061334 | 0.332465 |
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MD_1086845055867124744315202
| 2024-08-16T14:40:14 |
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PO_1144174923391915848802774
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
1832652651301196958261581006767375374396491928110022833543285335598352252232421818010033239051260154439934036281364368309115889813216133814653075233280938
|
CO_1832652651301196958261581
|
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 | -1,103.54974 | null | 0.012532 | 0.081497 |
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MD_1086845055867124744315202
| 2024-08-16T14:16:04 |
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PO_5845719519343549920548376
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1855749894683135362644265
|
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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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 | -1,103.38806 | null | 0.060157 | 0.374103 |
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MD_1086845055867124744315202
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PO_1046238708789018111724872
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1873594297521114969167006
|
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 | -1,103.43351 | null | 0.057372 | 0.30529 |
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MD_1086845055867124744315202
| 2024-08-16T14:34:24 |
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PO_6207723070514490122114628
| null | null | null |
[
"dataset_1593"
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1881966196939008305156529
|
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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] | null |
[] | null | null | null | -1,102.06356 | null | 0.083796 | 0.34188 |
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MD_1086845055867124744315202
| 2024-08-16T15:00:26 |
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PO_1320471641293412476346604
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1920240106966921478937900
|
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 | -1,102.83835 | null | 0.088661 | 0.363534 |
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MD_1086845055867124744315202
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PO_8748031241115288992144847
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[
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[
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CO_1943531847466717605403006
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
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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
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,103.708 | null | 0.014713 | 0.089616 |
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MD_1086845055867124744315202
| 2024-08-16T14:53:55 |
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PO_7382963970622925819083155
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
1961746972600966717866396170965457886988111201053576327427478418812798536606968598814480703589474326301195723456085797793164678470167759146467630589925208
|
CO_1961746972600966717866396
|
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 | -1,102.97603 | null | 0.055628 | 0.278171 |
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MD_1086845055867124744315202
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PO_9501145738759369830989082
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[
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[
"DS_o73heom14iew_0"
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CO_1967784357359042741516708
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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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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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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.59476 | null | 0.053511 | 0.308297 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:35:13 |
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PO_6048111499253844246760659
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
1982519127283534336356883971890905438946793800720571672146579029143530402182400224166179667436758125593209633678711364789204949440011228942973903010675577
|
CO_1982519127283534336356883
|
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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[
"H",
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] |
[
0.6666666666666666,
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[] | null | null | null | -1,101.98208 | null | 0.053631 | 0.283211 |
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MD_1086845055867124744315202
| 2024-08-16T14:16:50 |
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PO_8815294114565740949689426
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1983926641170357893544892
|
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 | -1,103.83334 | null | 0.008129 | 0.142651 |
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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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{'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 | -1,104.08633 | null | 0.00628 | 0.018521 |
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MD_1086845055867124744315202
| 2024-08-16T15:23:37 |
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PO_5522846504177598210034774
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_2053881980883077683229690
|
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
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PO_1123254509881449407951233
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2102459344549953723970575
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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 | null | -1,103.38671 | null | 0.05754 | 0.170034 |
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MD_1086845055867124744315202
| 2024-08-16T15:01:06 |
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PO_6074500376716366313663918
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_2111425903737284793035267
|
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 | -1,103.24272 | null | 0.054431 | 0.141796 |
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MD_1086845055867124744315202
| 2024-08-16T15:19:35 |
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PO_4363089041710464564201291
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2127304973573478703571342
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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
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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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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.71573 | null | 0.051696 | 0.341484 |
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MD_1086845055867124744315202
| 2024-08-16T14:14:36 |
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PO_4757853971458609501803512
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
213583218456748380879081983764129001822799897591612856143377404139246082444621921402233980019428097647480587207317508839514153812401578124096613424061714
|
CO_2135832184567483808790819
|
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 | -1,102.84424 | null | 0.053017 | 0.270249 |
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MD_1086845055867124744315202
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PO_2927050413484310311817466
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2144750909472852514387852
|
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 | -1,103.12408 | null | 0.057242 | 0.190747 |
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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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{'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 | -1,103.34092 | null | 0.069697 | 0.321934 |
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MD_1086845055867124744315202
| 2024-08-16T14:57:25 |
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PO_4658323432316330807213053
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_2184965002281361438568372
|
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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CO_2212908474931760401857533
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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 |
[
[
1,
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1
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[
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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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.45265 | null | 0.058639 | 0.216468 |
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MD_1086845055867124744315202
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PO_1030000957303049392885743
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_2314467944091292803417761
|
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 | -1,102.08827 | null | 0.053563 | 0.432783 |
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MD_1086845055867124744315202
| 2024-08-16T14:43:47 |
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PO_2583460071702954508505591
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2317032468838667912177530
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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 | -1,103.51121 | null | 0.008739 | 0.041056 |
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MD_1086845055867124744315202
| 2024-08-16T14:33:15 |
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PO_9704396079518172991335069
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_2335153639309874524023940
|
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 | -1,103.82508 | null | 0.014334 | 0.091684 |
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MD_1086845055867124744315202
| 2024-08-16T15:29:35 |
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PO_1227197389373144920116131
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2388811267252846398400054
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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 | -1,103.37885 | null | 0.060568 | 0.240491 |
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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 | -1,103.41677 | null | 0.054972 | 0.192787 |
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MD_1086845055867124744315202
| 2024-08-16T14:58:17 |
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PO_9432924893512884515971568
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2474222893059393916332056
|
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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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 | -1,101.97951 | null | 0.083591 | 0.410329 |
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MD_1086845055867124744315202
| 2024-08-16T15:19:29 |
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PO_7460126959063936016395372
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_2564894302271053497679722
|
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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[] | null | null | null | -1,102.95182 | null | 0.046016 | 0.315292 |
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MD_1086845055867124744315202
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PO_8921680417436523574604318
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_2649535890176091152618569
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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 | -1,103.32682 | null | 0.065339 | 0.272358 |
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MD_1086845055867124744315202
| 2024-08-16T15:29:23 |
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PO_6248445421557177404014248
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
2662287842429411332100455839018422797134150132948122718576906403392449010290343740111734154006255739969423684638167261046227891733553542266328167178013562
|
CO_2662287842429411332100455
|
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 | -1,101.93286 | null | 0.066902 | 0.391363 |
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MD_1086845055867124744315202
| 2024-08-16T14:56:37 |
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PO_1227881117400223448702240
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_2663324356235435650502626
|
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 | -1,103.45319 | null | 0.056022 | 0.358621 |
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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}
|
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 | -1,103.55796 | null | 0.05202 | 0.195814 |
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MD_1086845055867124744315202
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PO_8782167913024163490161442
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_2724417781764962307840889
|
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 | -1,103.68222 | null | 0.009945 | 0.064451 |
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MD_1086845055867124744315202
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| null | null | null |
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[
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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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1
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3
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2023
|
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] | null |
[] | null | null | null | -1,103.44003 | null | 0.059927 | 0.299324 |
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MD_1086845055867124744315202
| 2024-08-16T14:40:28 |
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PO_1106936720495270216730345
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
2775328177367710457962552484032563844502356579833518605164594215212866467059287093510961881321698189320448002555003184330931542072001050067805115304761106
|
CO_2775328177367710457962552
|
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 | -1,102.67899 | null | 0.075333 | 0.347846 |
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MD_1086845055867124744315202
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PO_6574170119453319316291396
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_2776132691615594277815394
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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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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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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.44807 | null | 0.06099 | 0.233458 |
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MD_1086845055867124744315202
| 2024-08-16T15:02:07 |
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PO_9579739006214204604718875
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
2885104931758090307901608516702769198374711795779355032001594158803116087045460309260417919494229650588084783091307149169983338915472437675614070004059686
|
CO_2885104931758090307901608
|
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 | -1,102.40884 | null | 0.091444 | 0.402966 |
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MD_1086845055867124744315202
| 2024-08-16T15:15:11 |
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PO_8856598304016055583465977
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
2911550252294728380900578796345242829606543895410606160944361068729593620376202147265287555388387257862399947956865799724027440609358529275328896647663563
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CO_2911550252294728380900578
|
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 | -1,103.84604 | null | 0.01433 | 0.074859 |
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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}
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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 | -1,103.03176 | null | 0.081929 | 0.416549 |
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MD_1086845055867124744315202
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PO_1180272898835742818293001
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_2947089225824944647905103
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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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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 | -1,103.02379 | null | 0.073818 | 0.203211 |
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MD_1086845055867124744315202
| 2024-08-16T15:14:04 |
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PO_1730283942861202328961210
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3030630209175384649015128480924515398301547668135883344453459579624850407655858286335557463639849828397995933130998987895183343030428914069261985128689210
|
CO_3030630209175384649015128
|
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 | -1,103.46381 | null | 0.060493 | 0.224022 |
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MD_1086845055867124744315202
| 2024-08-16T14:52:14 |
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PO_5651248411391667869389374
| null | null | null |
[
"dataset_1593"
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_3042987703328353330855012
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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"
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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 | -1,103.27515 | null | 0.064628 | 0.315746 |
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MD_1086845055867124744315202
| 2024-08-16T14:42:31 |
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PO_1172081412766969701390763
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
3068643841685002901356565452264424297164609010166929915381139519697315024884792959901369398375919739932546723545063864178895677260267800233328335060254177
|
CO_3068643841685002901356565
|
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 | -1,101.72386 | null | 0.063463 | 0.373492 |
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MD_1086845055867124744315202
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PO_8976046943617746870186586
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_3108330140169201460881587
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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 | -1,104.01289 | null | 0.005574 | 0.038675 |
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MD_1086845055867124744315202
| 2024-08-16T15:29:58 |
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PO_4816487952651812797193534
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
3133052072661712015746218616575603843521417166756023865465139395248261548411261251452853162379874504022271775635290077074018560651602337122169126917406525
|
CO_3133052072661712015746218
|
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 | -1,103.75504 | null | 0.023356 | 0.083078 |
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MD_1086845055867124744315202
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PO_1024463171655864533421471
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
314992737704415223522594247904349792091016439574976686922342366146072108404834957818523222096451645218692126803338398010452362699276080006900930261655683
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CO_3149927377044152235225942
|
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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[] | null | null | null | -1,103.27113 | null | 0.063552 | 0.366331 |
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MD_1086845055867124744315202
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PO_4397292184906640654549973
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3200651449058899650490401
|
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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"DS_o73heom14iew_0"
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CO_3210359319893835853061912
|
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 | -1,103.53393 | null | 0.014281 | 0.122249 |
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MD_1086845055867124744315202
| 2024-08-16T15:31:29 |
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PO_4256809463289281631493427
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_3267302448564200742367359
|
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 | -1,103.73396 | null | 0.008416 | 0.096622 |
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MD_1086845055867124744315202
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PO_2477446097187214173380019
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3275138549093317441150200
|
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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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.41617 | null | 0.060851 | 0.186083 |
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MD_1086845055867124744315202
| 2024-08-16T15:14:03 |
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PO_4494986786374686504653409
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_3299086130826786185773422
|
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 | -1,103.41819 | null | 0.055364 | 0.21901 |
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MD_1086845055867124744315202
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PO_5589502525551206461860041
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_3360514647662168747010373
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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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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 | -1,102.99694 | null | 0.052786 | 0.331899 |
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MD_1086845055867124744315202
| 2024-08-16T15:20:54 |
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PO_2536775817185717427279664
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3408514769574762378889000
|
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 | -1,103.14412 | null | 0.01 | 0.051446 |
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MD_1086845055867124744315202
| 2024-08-16T15:25:38 |
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PO_1255041671144505313867614
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_3443999314131121060123612
|
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",
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] | null |
[] | null | null | null | -1,102.98525 | null | 0.085029 | 0.438867 |
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MD_1086845055867124744315202
| 2024-08-16T14:51:35 |
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PO_2661186981923191940946096
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3517357111363223220314473567161295950761207797130594620301375975098528353159987547336012879127000915224877251498708668161293044635614571961248618826800605
|
CO_3517357111363223220314473
|
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 | -1,103.40291 | null | 0.008708 | 0.099852 |
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MD_1086845055867124744315202
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PO_6021926159360374022145642
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_3539638739937004953903860
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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 | -1,102.97428 | null | 0.051746 | 0.128683 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:23:48 |
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PO_9402603046891911005739784
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
3575109107762073429829406551428054800592616258792686841598870926172584075354963385753249060704458091748552747816779700431945640718741495421507887473493727
|
CO_3575109107762073429829406
|
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 | -1,103.48898 | null | 0.014282 | 0.106671 |
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MD_1086845055867124744315202
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PO_9806324673977899327701442
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_3654077910062559669713545
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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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[] | null | null | null | -1,103.04461 | null | 0.076815 | 0.376557 |
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|
MD_1086845055867124744315202
| 2024-08-16T14:15:35 |
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|
PO_3756737235494490680256954
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
3671134541131109827234945200220146284253577221801744296017067556010616381228382037134813904813133648044202970964103294835073351723899195874687745055144293
|
CO_3671134541131109827234945
|
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
|
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