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] | null |
[] | null | null | null | -1,103.38389 | null | 0.060878 | 0.248475 |
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MD_1086845055867124744315202
| 2024-08-16T15:12:03 |
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PO_4002918039078865104207587
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10001502575267279254826745626460890631398599868042744709076583452529138899185983185402493208131093800190341082875283832977517824942977648620609480706911826
|
CO_1000150257526727925482674
|
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 | -1,102.80062 | null | 0.051634 | 0.383256 |
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MD_1086845055867124744315202
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PO_6756926904935194382732170
| null | null | null |
[
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[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1003360068569604085145581
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.07747 | null | 0.053548 | 0.210429 |
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MD_1086845055867124744315202
| 2024-08-16T14:30:48 |
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PO_5470986694098373436391652
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10041179319844168707705255917195370311400426080954012629943344397019409057552913290441339856515805968664131345835398143323071240978250751275666379781300981
|
CO_1004117931984416870770525
|
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 | -1,102.48898 | null | 0.052958 | 0.311077 |
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MD_1086845055867124744315202
| 2024-08-16T14:49:19 |
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PO_1433656977402281222190897
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
1004831205731988843832156723216718310948220645184423175122177209702557042512801158843408799306711906607054592238432996999258700892531429478795328194866176
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CO_1004831205731988843832156
|
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 | -1,103.23786 | null | 0.047809 | 0.122905 |
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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}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.60137 | null | 0.053634 | 0.301907 |
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MD_1086845055867124744315202
| 2024-08-16T15:24:18 |
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PO_9516440281593924002002788
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
10074685831767927335706927683721332883785833156553268556441236629094975143812819713743567885658028977902658932825781070571206890617294184079832661029111720
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CO_1007468583176792733570692
|
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 | -1,102.67235 | null | 0.051098 | 0.258177 |
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PO_5075056932961096750990812
| 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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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}
|
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] | null |
[] | null | null | null | -1,103.50322 | null | 0.058796 | 0.265368 |
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MD_1086845055867124744315202
| 2024-08-16T15:21:48 |
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PO_5527863113619487954913756
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10126809721093448967293622038230219780898215365531451091738246531815221347718489311439013942354513132659149175362587916750627580234417206280234072770052327
|
CO_1012680972109344896729362
|
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 | -1,103.00071 | null | 0.073974 | 0.172888 |
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MD_1086845055867124744315202
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PO_6776811004697879189897316
| null | null | null |
[
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[
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CO_1013177190822780235421850
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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 | -1,103.84142 | null | 0.012341 | 0.078538 |
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MD_1086845055867124744315202
| 2024-08-16T14:31:53 |
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PO_1214814279863979131097167
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1013265304350472491407984
|
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 | -1,103.42904 | null | 0.060069 | 0.164168 |
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MD_1086845055867124744315202
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PO_9283737152860496124156965
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1015770047400296227994242
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.99418 | null | 0.077181 | 0.380173 |
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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 | -1,103.1855 | null | 0.055309 | 0.201821 |
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MD_1086845055867124744315202
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PO_1002201753423976721552000
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1018416952094262313025708
|
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 | -1,103.41376 | null | 0.058321 | 0.258821 |
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MD_1086845055867124744315202
| 2024-08-16T14:26:10 |
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PO_9382737282858875384383544
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1019739700977123103418658
|
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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MD_1086845055867124744315202
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PO_1091261143323832578793020
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1020076327110820389491941
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,102.04848 | null | 0.058571 | 0.407858 |
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MD_1086845055867124744315202
| 2024-08-16T15:06:39 |
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PO_6810932413417822660594474
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10203868910041194056767695437380820866729694843630580932079274978727623084528535376805671211102708353881874796589051738995468521406885544768232105014551222
|
CO_1020386891004119405676769
|
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 | -1,102.92172 | null | 0.078995 | 0.324524 |
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MD_1086845055867124744315202
| 2024-08-16T14:14:07 |
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PO_1017737517402946095480584
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1022552972866829067966365
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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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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.45784 | null | 0.057847 | 0.206054 |
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MD_1086845055867124744315202
| 2024-08-16T15:19:44 |
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PO_1280249701503010130843305
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10227553251184828602449605076584931303590944930969958938405788806816325642654641238742811140162810856381598125878193713866595535018459860795121078686047170
|
CO_1022755325118482860244960
|
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 | -1,102.2267 | null | 0.073101 | 0.221741 |
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MD_1086845055867124744315202
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PO_1142978015774344729698509
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1028129477702786269831231
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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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"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.16829 | null | 0.070228 | 0.166021 |
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MD_1086845055867124744315202
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PO_1025278075673144154107949
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1029320323418665339061426
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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] | null |
[] | null | null | null | -1,102.01071 | null | 0.067761 | 0.418182 |
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MD_1086845055867124744315202
| 2024-08-16T14:11:54 |
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PO_1191008628703274735256766
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1031965998160220873993564
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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] | null |
[] | null | null | null | -1,103.38663 | null | 0.061101 | 0.244437 |
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MD_1086845055867124744315202
| 2024-08-16T14:44:45 |
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PO_5110356054539724034347562
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
1041148839899389257822250061717926319816309935934722882271918036283785762845347132547320717595275940806634916681854897663902500632386618902113015801222724
|
CO_1041148839899389257822250
|
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 | -1,103.40038 | null | 0.058863 | 0.274999 |
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MD_1086845055867124744315202
| 2024-08-16T15:10:28 |
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PO_5951692152589906096012951
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1041191887882309634817978
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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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] | null |
[] | null | null | null | -1,103.18674 | null | 0.019086 | 0.095829 |
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MD_1086845055867124744315202
| 2024-08-16T14:13:57 |
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PO_8885862000977897472503665
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1045489902385933979162611
|
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 | -1,103.36731 | null | 0.06457 | 0.336551 |
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MD_1086845055867124744315202
| 2024-08-16T14:57:48 |
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PO_3839790866340530854499713
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1046188426067427120320851
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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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 | -1,103.56744 | null | 0.0129 | 0.114424 |
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MD_1086845055867124744315202
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PO_5656327082321412514401151
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1049194757579716535124423
|
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 | -1,103.44047 | null | 0.059972 | 0.231256 |
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MD_1086845055867124744315202
| 2024-08-16T15:22:14 |
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PO_5351406573777597296309780
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1058470818504464228176357
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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] | null |
[] | null | null | null | -1,101.5339 | null | 0.080317 | 0.412957 |
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|
MD_1086845055867124744315202
| 2024-08-16T14:43:52 |
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PO_1834488641524371791767690
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10590897282312404468927559138140755046663347526292549403081995042491348995252729937991514397859763398955881697114523181446975677488552809237650155037465649
|
CO_1059089728231240446892755
|
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 | -1,103.74662 | null | 0.009404 | 0.068653 |
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MD_1086845055867124744315202
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PO_2707006589265916029006575
| null | null | null |
[
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[
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CO_1069030790907895865919698
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HO_PNAS_2019
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[
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"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,102.01805 | null | 0.10866 | 0.371886 |
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MD_1086845055867124744315202
| 2024-08-16T14:52:24 |
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PO_8090319334735066989692017
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10694768278777190282364565562707823063050939894988261237388651572925565348632610584058020886462721876204182542994664386543413972962157280726198884096511452
|
CO_1069476827877719028236456
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
|
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[
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[] | null | null | null | -1,101.91532 | null | 0.089523 | 0.410641 |
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MD_1086845055867124744315202
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[
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[
"DS_o73heom14iew_0"
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CO_1069602195522737362461503
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HO_PNAS_2019
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[
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"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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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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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.07872 | null | 0.056004 | 0.138764 |
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|
MD_1086845055867124744315202
| 2024-08-16T14:38:37 |
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PO_1124743527289801616455260
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1072368152488412746404504
|
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 | -1,103.05192 | null | 0.070648 | 0.190561 |
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MD_1086845055867124744315202
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PO_1077985230961340658225073
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1073565376770236648492529
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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 | -1,103.48975 | null | 0.051677 | 0.247321 |
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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 | null | -1,102.15679 | null | 0.073262 | 0.269738 |
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MD_1086845055867124744315202
| 2024-08-16T14:49:24 |
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PO_7016047528700679797966533
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1078100219367704045163053
|
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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MD_1086845055867124744315202
| 2024-08-16T14:31:57 |
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|
PO_9425370878371209728029194
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1078521034796768552211327
|
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 | -1,103.45988 | null | 0.05678 | 0.197384 |
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MD_1086845055867124744315202
| 2024-08-16T14:59:25 |
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PO_1027573283097731481127360
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
10843344806255547062053901105744465424266935296921189309331706147960911417853594436753524690019005622075325811770490336016175349259341592805159908330827903
|
CO_1084334480625554706205390
|
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 | -1,103.52002 | null | 0.052999 | 0.222727 |
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MD_1086845055867124744315202
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PO_9704895265574484731926877
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1087009232883198258214689
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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 | -1,103.43466 | null | 0.052827 | 0.219609 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:33:26 |
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PO_2501391648147267953259617
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1087663229699671098664891
|
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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[
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[] | null | null | null | -1,103.47132 | null | 0.05979 | 0.270476 |
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MD_1086845055867124744315202
| 2024-08-16T14:13:16 |
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PO_1202981673921531451897990
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1088064109072472715401523
|
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
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H2O
|
A2B
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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[
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{'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 | -1,103.40329 | null | 0.063407 | 0.233641 |
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MD_1086845055867124744315202
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PO_1079918258012361897905086
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1089294786233534748274247
|
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 | -1,103.54117 | null | 0.055757 | 0.229159 |
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MD_1086845055867124744315202
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PO_6897805385690543679200411
| null | null | null |
[
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[
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CO_1092286363134006174122269
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HO_PNAS_2019
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[
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"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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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}
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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 | null | -1,103.07672 | null | 0.078141 | 0.331597 |
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MD_1086845055867124744315202
| 2024-08-16T15:13:10 |
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PO_1811278289710170218400970
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1097265873089631494555764
|
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 | -1,103.06873 | null | 0.061446 | 0.185425 |
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MD_1086845055867124744315202
| 2024-08-16T14:36:18 |
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PO_9509566419077571596630551
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1098661259693324279721368
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.063 | null | 0.077646 | 0.316484 |
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MD_1086845055867124744315202
| 2024-08-16T14:45:54 |
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PO_9968778185709177818029649
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
11017658359209789512961473981336539907982997953586124604274394480651469397865089393551883808670635432220029525224799151798331644154536793053328926434121751
|
CO_1101765835920978951296147
|
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 | -1,102.64745 | null | 0.05586 | 0.384167 |
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MD_1086845055867124744315202
| 2024-08-16T14:48:54 |
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PO_1997257908114403416875177
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1107783218817417725379998
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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 | -1,103.31728 | null | 0.069651 | 0.259477 |
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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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"O"
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2023
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.65577 | null | 0.013398 | 0.05491 |
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MD_1086845055867124744315202
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PO_1060871140898164738174561
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1109883298095465002985310
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
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1,
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
11151620473684655010179096733014170335988694556948087356358038426244164145758917142098610616125160972050808881552332252453963791262323991662919609486287373
|
CO_1115162047368465501017909
|
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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[
1,
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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.96368 | null | 0.049824 | 0.325898 |
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MD_1086845055867124744315202
| 2024-08-16T15:25:39 |
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PO_1360618331324711566789590
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1115639478909585235865102
|
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 | -1,102.93405 | null | 0.082309 | 0.387347 |
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MD_1086845055867124744315202
| 2024-08-16T15:25:01 |
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PO_5821815128432255511627440
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1115957174184952578340188
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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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CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,103.08495 | null | 0.056292 | 0.160689 |
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MD_1086845055867124744315202
| 2024-08-16T14:44:14 |
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PO_1000215515494668717366591
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1116852814604926125758871
|
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 | -1,102.64657 | null | 0.050474 | 0.298022 |
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MD_1086845055867124744315202
| 2024-08-16T14:13:27 |
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PO_9161082926529911578317554
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1127056752545929777070697
|
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 | -1,103.28937 | null | 0.052881 | 0.243039 |
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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 | -1,103.43332 | null | 0.059031 | 0.183411 |
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MD_1086845055867124744315202
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PO_8019218996970277996911205
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1131910661513948819601446
|
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 | -1,102.68352 | null | 0.066434 | 0.256143 |
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MD_1086845055867124744315202
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PO_1141872936573440477368118
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1140892812846796013674753
|
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}
|
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[] | null | null | null | -1,103.30538 | null | 0.052061 | 0.159398 |
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MD_1086845055867124744315202
| 2024-08-16T15:31:34 |
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PO_5071112670764175521034656
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1150089993720761040313486
|
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 | -1,103.0484 | null | 0.054709 | 0.150352 |
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MD_1086845055867124744315202
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PO_3598817977647054852672921
| null | null | null |
[
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[
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CO_1155094518895018381717954
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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] | null |
[] | null | null | null | -1,102.01487 | null | 0.062022 | 0.343126 |
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MD_1086845055867124744315202
| 2024-08-16T15:04:31 |
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PO_1949057168181714745149019
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
11570496963049083204793520263312893079323064557404360496299202533804668109313706186647461917050205973912643960630099071287772904149219629452539880326155581
|
CO_1157049696304908320479352
|
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 | -1,102.84596 | null | 0.040777 | 0.25709 |
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MD_1086845055867124744315202
| 2024-08-16T15:16:21 |
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PO_6118562419189774032286811
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1163995056679288001089110
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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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[
1,
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,101.95676 | null | 0.066401 | 0.419486 |
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MD_1086845055867124744315202
| 2024-08-16T14:34:20 |
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PO_5669651493584115786039524
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
11648048747338633271261761865920643175400252778609580447611836016286606525436983746608478762413289993226415606301005789465315590617350497207101525534366351
|
CO_1164804874733863327126176
|
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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[
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[] | null | null | null | -1,102.94516 | null | 0.084727 | 0.391376 |
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MD_1086845055867124744315202
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PO_7309949742073498785262104
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1166713676403559256968604
|
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 | -1,102.97278 | null | 0.050407 | 0.248136 |
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MD_1086845055867124744315202
| 2024-08-16T15:22:19 |
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PO_1149392848927400816422535
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1170331883107395104260659
|
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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"DS_o73heom14iew_0"
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|
CO_1170682952948648818998341
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
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1
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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true,
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[
1,
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| 1 |
CP2K
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.96289 | null | 0.052681 | 0.361742 |
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MD_1086845055867124744315202
| 2024-08-16T15:26:58 |
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PO_2335995567768924240804292
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1173874983499156946642558
|
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 | -1,103.40442 | null | 0.057412 | 0.272099 |
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MD_1086845055867124744315202
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PO_1152424360933904904535142
| null | null | null |
[
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[
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CO_1174624168944155191700230
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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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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.24435 | null | 0.06375 | 0.412653 |
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MD_1086845055867124744315202
| 2024-08-16T14:39:12 |
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PO_9291082587053442456336106
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
11788261002233933904832688504671042436981271077077738634065943296003583237974807594423083313665362287876320748542001752566110166370760407819063304640714923
|
CO_1178826100223393390483268
|
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 | -1,103.42449 | null | 0.058204 | 0.182162 |
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MD_1086845055867124744315202
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PO_1050544103821631956720453
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1182046936938936053595936
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
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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 | -1,102.25169 | null | 0.048393 | 0.128629 |
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MD_1086845055867124744315202
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PO_3630814631655550224983634
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1187933037669798497328059
|
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 | -1,103.05047 | null | 0.076852 | 0.41928 |
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MD_1086845055867124744315202
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PO_1025442962755309608763508
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1189021158151888149835377
|
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 | -1,103.17667 | null | 0.05267 | 0.293182 |
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MD_1086845055867124744315202
| 2024-08-16T14:13:55 |
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PO_9099707007533198240966887
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1195515496410436661566211
|
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 | -1,103.32245 | null | 0.065354 | 0.314545 |
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MD_1086845055867124744315202
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PO_1226824387438759209365329
| null | null | null |
[
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[
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CO_1197062901837955603926913
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
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H128O64
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H2O
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A2B
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[
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DFT-revPBE0+D3
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] | null |
[] | null | null | null | -1,102.64441 | null | 0.055383 | 0.398653 |
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MD_1086845055867124744315202
| 2024-08-16T15:16:34 |
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PO_6512734365560860509211903
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
12152950120445145592627183379266571478484955037427418344337272775070111447995857669384793360476960402572111449652673737623713621485634715512594216962767118
|
CO_1215295012044514559262718
|
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 | -1,103.45567 | null | 0.058112 | 0.340222 |
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MD_1086845055867124744315202
| 2024-08-16T14:12:31 |
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PO_5037030016821504320461943
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1215365603960087950990248
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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 | -1,103.0766 | null | 0.018004 | 0.341799 |
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CO_1221830279105163133100305
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
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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
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,102.92459 | null | 0.083568 | 0.431743 |
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MD_1086845055867124744315202
| 2024-08-16T14:30:42 |
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PO_6049900525204569881542353
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1226971528026345729346301
|
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 | -1,102.66074 | null | 0.063381 | 0.331675 |
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HO_PNAS_2019
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[
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
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2023
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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 | -1,103.53393 | null | 0.011124 | 0.090366 |
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MD_1086845055867124744315202
| 2024-08-16T14:51:40 |
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PO_1025619635433705410730499
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1230615057838254593506095
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
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1
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] |
[
3
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2023
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
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|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
|
H2O
|
A2B
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MD_1086845055867124744315202
| 2024-08-16T15:29:25 |
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PO_1336329505550382242569987
| null | null | null |
[
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[
"DS_o73heom14iew_0"
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CO_1232000432788157590868734
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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 | -1,103.81636 | null | 0.011185 | 0.128624 |
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MD_1086845055867124744315202
| 2024-08-16T14:16:49 |
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PO_2026984321115149954654062
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1232190744552230908177427
|
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 | -1,102.7894 | null | 0.091241 | 0.389926 |
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MD_1086845055867124744315202
| 2024-08-16T15:18:22 |
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PO_3243049205729668814820032
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1234495080354713371123606
|
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 | -1,103.54981 | null | 0.009896 | 0.107897 |
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MD_1086845055867124744315202
| 2024-08-16T15:01:46 |
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PO_1112560137377368714070706
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1247221505731932884839153
|
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 | -1,102.19872 | null | 0.052684 | 0.306205 |
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MD_1086845055867124744315202
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PO_2166387754226554509377217
| null | null | null |
[
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] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1248744615313201768596068
|
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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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 | -1,102.71615 | null | 0.024436 | 0.136423 |
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MD_1086845055867124744315202
| 2024-08-16T14:41:17 |
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PO_5712784615849463584232489
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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|
CO_1250959166188686842201141
|
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 | -1,103.84993 | null | 0.008512 | 0.111674 |
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MD_1086845055867124744315202
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PO_9253600614201742559441640
| null | null | null |
[
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[
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CO_1255758875171129221892190
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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,
1
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[
3
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2023
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] | null |
[] | null | null | null | -1,103.38736 | null | 0.059972 | 0.412534 |
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MD_1086845055867124744315202
| 2024-08-16T14:14:15 |
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PO_6066426580172922998642341
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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|
CO_1257366501630899424062734
|
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 | -1,102.98427 | null | 0.06891 | 0.379864 |
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MD_1086845055867124744315202
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PO_1027245698194104658715278
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[
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[
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CO_1262450583466105001162695
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HO_PNAS_2019
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[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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3
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
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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 | null | -1,102.19438 | null | 0.055299 | 0.348157 |
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MD_1086845055867124744315202
| 2024-08-16T15:11:21 |
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PO_1252810633890465606591958
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
12629226242408041250007973711802008934479906190844953386628808567243777851587678762994033113834285299889761062084051923226865571349636893152809503542497372
|
CO_1262922624240804125000797
|
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 | -1,103.41573 | null | 0.059827 | 0.252321 |
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MD_1086845055867124744315202
| 2024-08-16T14:56:03 |
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PO_1085450862837425846186359
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:45 |
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CO_1263600733405900844006939
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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 | -1,102.27376 | null | 0.100956 | 0.43372 |
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[
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[
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
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|
DS_o73heom14iew_0
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HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
H128O64
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H2O
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A2B
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[] | null | null | null | -1,103.4604 | null | 0.056565 | 0.213317 |
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MD_1086845055867124744315202
| 2024-08-16T15:09:11 |
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PO_6923201070148605107302209
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
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CO_1267846413715623855889796
|
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 | -1,103.05766 | null | 0.075771 | 0.272466 |
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HO_PNAS_2019
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[
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"Edgar A. Engel",
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"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"
] | 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
|
H2O
|
A2B
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] | null |
[] | null | null | null | -1,102.21712 | null | 0.061685 | 0.429348 |
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|
MD_1086845055867124744315202
| 2024-08-16T14:31:03 |
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|
PO_1410338872555502122476368
| null | null | null |
[
"dataset_1593"
] |
[
"DS_o73heom14iew_0"
] | 2023-12-02T03:34:46 |
12689557311450412985567711950112581360963189504688335180181923835236665294587093242101105468411338850153326172970088880719827041648198643980720297194027165
|
CO_1268955731145041298556771
|
HO_PNAS_2019
|
[
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
] |
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
|
[
"H",
"O"
] | 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
|
10.60732/07f8deb4
|
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
|
DS_o73heom14iew_0
|
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
|
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