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MD_1086845055867124744315202
2024-08-16T15:12:03
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PO_4002918039078865104207587
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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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" ]
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304,896
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0.297546
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2023-12-01T22:35:10
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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
2024-08-16T15:15:23
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PO_6756926904935194382732170
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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CO_1003360068569604085145581
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
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304,896
0
1,588
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1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
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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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CP2K
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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null
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MD_1086845055867124744315202
2024-08-16T14:49:19
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PO_1433656977402281222190897
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
1004831205731988843832156723216718310948220645184423175122177209702557042512801158843408799306711906607054592238432996999258700892531429478795328194866176
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.23786
null
0.047809
0.122905
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MD_1086845055867124744315202
2024-08-16T15:31:09
1802151081747905009374981303054099150664199103171940537685182309553823838571300488862365004100268703700069837516196287458697800456582795479175615991162193
PO_1802151081747905009374981
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10062667189376624841615741728219696619875175171582050450060978988451726554462878368522279374880870448557610756167478335711160416019433617741307906976034584
CO_1006266718937662484161574
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.60137
null
0.053634
0.301907
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MD_1086845055867124744315202
2024-08-16T15:24:18
9516440281593924002002788264473266306352920141334542057089217512383759899885970586449429429179950831090414487180375454132603706696748789635877488550808380
PO_9516440281593924002002788
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10074685831767927335706927683721332883785833156553268556441236629094975143812819713743567885658028977902658932825781070571206890617294184079832661029111720
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, 1, 1 ] ]
[ 3 ]
2023
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2024-08-16T15:21:41
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2023-12-02T03:34:45
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CO_1009912076386942855917741
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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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T15:21:48
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PO_5527863113619487954913756
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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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" ]
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1,588
304,896
0
1,588
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1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
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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
2024-08-16T14:48:16
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PO_6776811004697879189897316
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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CO_1013177190822780235421850
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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2023-12-01T22:35:10
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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
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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
10132653043504724914079847059827625132521304745320474423758725637419397629654855856002601245037246076932456741688782045830457320676061333636874829901182445
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, 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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1
CP2K
DFT-revPBE0+D3
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null
[]
null
null
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-1,103.42904
null
0.060069
0.164168
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MD_1086845055867124744315202
2024-08-16T15:11:21
9283737152860496124156965512637381241175472288884611556471432380249597719283320631485941118045780525917623586635716142070911490094695141340676998614516253
PO_9283737152860496124156965
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10157700474002962279942427697016783232234188954288873410638632187480481167111122105372804233365263003614524059221852614446681881486858729443112899489650531
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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MD_1086845055867124744315202
2024-08-16T14:39:00
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PO_1785675366723027954853669
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1018408802532407766754660
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
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1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.1855
null
0.055309
0.201821
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MD_1086845055867124744315202
2024-08-16T14:35:22
10022017534239767215520004997820803999523791391174943895179129355850687707464517914307363925451524464618523901164201438479277155071077320657955569066694164
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.87587
null
0.059123
0.247728
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MD_1086845055867124744315202
2024-08-16T15:15:15
7015269494356740806275171285396452303467153400942164900445746394201734494191079279035791918248206548300794469379853681957825495083454336433837121371344130
PO_7015269494356740806275171
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10187983730611795257519305188898245538426750262619540325758677591848725043218349471914411854932657156302004566438233910222180121625253973628989930864340447
CO_1018798373061179525751930
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 ] ]
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2023
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MD_1086845055867124744315202
2024-08-16T14:26:10
9382737282858875384383544842016716970530368875987141520478312075638321084610356414828338116147585717420584813999675994809774756498122723594714160819241688
PO_9382737282858875384383544
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10197397009771231034186580795221810168402353460006227157096682940884130686811687466530866937190550849631246070530949974987333547874497908499701777467033253
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 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:13:29
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PO_1091261143323832578793020
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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CO_1020076327110820389491941
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
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304,896
0
1,588
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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
{'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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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T15:06:39
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PO_6810932413417822660594474
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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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
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304,896
0
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0
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-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
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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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CP2K
DFT-revPBE0+D3
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null
[]
null
null
null
-1,102.92172
null
0.078995
0.324524
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MD_1086845055867124744315202
2024-08-16T14:14:07
1017737517402946095480584404595858446735239734436221600061075046567932907201415129862240113292644095445679394909945983628705625728778767354226955888991306
PO_1017737517402946095480584
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
1022552972866829067966365056604895529343216472797292833836146045575444399443655584752119446282835051325346337615147142073613306949612243399282758908215868
CO_1022552972866829067966365
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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CP2K
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null
[]
null
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MD_1086845055867124744315202
2024-08-16T15:19:44
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PO_1280249701503010130843305
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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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
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1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
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CP2K
DFT-revPBE0+D3
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null
[]
null
null
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0.073101
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MD_1086845055867124744315202
2024-08-16T14:14:48
11429780157743447296985093666160636043716363893760124496258713463293619227580992998631047067939163012695910404392561236621520302132041125145262051103990403
PO_1142978015774344729698509
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1028129477702786269831231
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.4735
null
0.013474
0.22456
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MD_1086845055867124744315202
2024-08-16T15:09:03
10916081226423788203834104106590002074417536641377888398384382885469682684709178663059091981581506851887347843946652664880163887671960633713648471333469420
PO_1091608122642378820383410
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10292398649193494210138463541698474447011259296281931201381362981983661045028947751285665579884498396176797869404057595563379772074048629571586322318599042
CO_1029239864919349421013846
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
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2023-12-01T22:35:10
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MD_1086845055867124744315202
2024-08-16T15:09:03
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[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10293203234186653390614261982359114611938514840392231093302338458127493892247985249572997206103125813791921181562298795277524615360427476332594170065822922
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, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:11:54
11910086287032747352567668400759335550219556317299721798759036854062837600436127748759656894167455576640585023292516891486644565870054978466330995984092603
PO_1191008628703274735256766
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10319659981602208739935642890688351539388110620954028295021958892248981276192541485741929230183028332567615418097022308543932026704103586063827729873897808
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.
[ "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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CP2K
DFT-revPBE0+D3
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null
[]
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MD_1086845055867124744315202
2024-08-16T14:44:45
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PO_5110356054539724034347562
null
null
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[ "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 ]
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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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T15:10:28
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PO_5951692152589906096012951
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10411918878823096348179787493293919038778798169953165397099103625562516315686256613372640089967755897107413319487849132394154085973272326901904063331842340
CO_1041191887882309634817978
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
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304,896
0
1,588
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1,588
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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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1
CP2K
DFT-revPBE0+D3
null
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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
8885862000977897472503665412648453163605971371866050011764497690263454777786187586636249932314892291756063995824875229402758603204250189543665059838444673
PO_8885862000977897472503665
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10454899023859339791626110473534868872830072261977843760583395835087411944935375470425864648087721805628041750070025528484975347584449344897539459118935914
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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null
[]
null
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MD_1086845055867124744315202
2024-08-16T14:57:48
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PO_3839790866340530854499713
null
null
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[ "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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
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CP2K
DFT-revPBE0+D3
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null
[]
null
null
null
-1,103.70404
null
0.007278
0.054998
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MD_1086845055867124744315202
2024-08-16T15:11:34
11478096292944738817987095345282679140328785390303519148152075124736782546653272636267421138218430390787991854912887341690385042546495584064780841573219318
PO_1147809629294473881798709
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10488934637873417976781739310458372937228810690061376367469441623894585945080378217340314435408471169921848269149515014667694789998299639739252326319615405
CO_1048893463787341797678173
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.56744
null
0.0129
0.114424
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MD_1086845055867124744315202
2024-08-16T14:49:51
5656327082321412514401151504357838613433219439006482912668929409103092196118420802268703169814182154296852418495489272888937561165500951375993707668515649
PO_5656327082321412514401151
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10491947575797165351244235014023801780157332255075337219320146185105436022835353580655306377050468756810071404038520993895805375110708778179334683576265934
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, 1, 1 ] ]
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2023
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MD_1086845055867124744315202
2024-08-16T15:22:14
5351406573777597296309780362241105991604790102148469953072330006422627566746192448394047233651785966499543805865954271417781159286078732748589030637593157
PO_5351406573777597296309780
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10584708185044642281763578516008906282301385641433300029061276849469119374688957707562899003606202688045406719338139936446602554000449539333557085345898555
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.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:43:52
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PO_1834488641524371791767690
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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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" ]
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304,896
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0.297546
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2023-12-01T22:35:10
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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
2024-08-16T15:09:08
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PO_2707006589265916029006575
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1069030790907895865919698
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
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0.297546
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2023-12-01T22:35:10
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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
-1,102.01805
null
0.10866
0.371886
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MD_1086845055867124744315202
2024-08-16T14:52:24
8090319334735066989692017760317604792151961664358506824583855104153140148101648716471406557971039996565751423443449957934497212701519899359899373696684357
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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CP2K
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MD_1086845055867124744315202
2024-08-16T14:11:54
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PO_2129389103214424425441500
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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CO_1069602195522737362461503
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
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1,588
0
1,588
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0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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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
11247435272898016164552604124448777961379012265036788760866981312540814051541024303878116925074461515718449303567146628946452266049445648849390482522713364
PO_1124743527289801616455260
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
10723681524884127464045045719806615519778184151685160806608367481858792354653379336883746270430477902900584366299563386687725013467213960526080352721353985
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
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.05192
null
0.070648
0.190561
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MD_1086845055867124744315202
2024-08-16T14:14:26
10779852309613406582250732531834000353467174047688649482889505667763384426137796891602314566390453356653928058565938220211137615932048926280886949314129952
PO_1077985230961340658225073
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
1073565376770236648492529554908014556109768293667509731414432920538340217066998479314266809755455404929076621821311511291411168078589955604363389983716015
CO_1073565376770236648492529
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 ] ]
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2023
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MD_1086845055867124744315202
2024-08-16T14:17:08
11766267486936773616285498231077480043190313766587278687859297135410007452336914606603182398684338639327461250279348553737896372394627825281740328733062716
PO_1176626748693677361628549
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10771618226043580987652300948571855680831466910396155341500241081906602889519383251952029588164813722564398276428483650076262172327728244204189790836516546
CO_1077161822604358098765230
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:49:24
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PO_7016047528700679797966533
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[ "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
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304,896
0
1,588
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1,588
0
1,588
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0.297546
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2023-12-01T22:35:10
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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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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T14:31:57
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PO_9425370878371209728029194
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[ "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
[ [ 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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DFT-revPBE0+D3
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null
[]
null
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-1,103.45988
null
0.05678
0.197384
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MD_1086845055867124744315202
2024-08-16T14:59:25
10275732830977314811273605104984092647146559954853226798220295968225829202749695182707481321202084906039510934532901018470780087532362638994203182508718505
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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CP2K
DFT-revPBE0+D3
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null
[]
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MD_1086845055867124744315202
2024-08-16T14:38:50
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PO_9704895265574484731926877
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10870092328831982582146891675747010330425601834514120473532777398027867326204794548264404322135494859423278782967568228218558807413238164405435022706010414
CO_1087009232883198258214689
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
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CP2K
DFT-revPBE0+D3
null
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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
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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MD_1086845055867124744315202
2024-08-16T14:13:16
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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
[ [ 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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[ true, true, true ]
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:55:12
8748425842789315413243776609128573220194414206514163062863156358856238902989043499934403003669567149431468211605032301863544309698879554907342531548572430
PO_8748425842789315413243776
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
1089233337969695232255442609604609526580265906338085698018580055832493170616604204430700685844105743375449199815132845444260885874045259156186899290235987
CO_1089233337969695232255442
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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MD_1086845055867124744315202
2024-08-16T14:13:02
1079918258012361897905086079007902874062724825566323010229697484029797470250369932469767934630963046061023063785760267793882270966490275944018649179607790
PO_1079918258012361897905086
null
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[ "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
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304,896
0
1,588
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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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MD_1086845055867124744315202
2024-08-16T14:38:00
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PO_6897805385690543679200411
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
1092286363134006174122269375883741086683270890206181711071009083117898440898082986035761221159983642173592154830743622281030752809817819948442997062309471
CO_1092286363134006174122269
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
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304,896
0
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0
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-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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1
CP2K
DFT-revPBE0+D3
null
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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
1811278289710170218400970092122903523778881421028860107966261802385664273718798321594235465775645918064565955332884619450032197316430171975045310519865433
PO_1811278289710170218400970
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
10972658730896314945557647675437684643453419162896107469286530507765325511476913286647353609717705599723696978503788048291857352770937203127209094218369005
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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null
[]
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MD_1086845055867124744315202
2024-08-16T14:36:18
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PO_9509566419077571596630551
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1098661259693324279721368
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
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1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
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[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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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
9968778185709177818029649782060978354730513795565713340008156082312749339148357259535035101850077517570181559372714578178487729106340853547333624412771477
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.64745
null
0.05586
0.384167
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MD_1086845055867124744315202
2024-08-16T14:48:54
199725790811440341687517738184503828879812713274547387050404208157776471600683776918165847311387608258338204819327478372894880326510880898621463219173033
PO_1997257908114403416875177
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11077832188174177253799985061247294093617131628121608516075749484539254511540875204460452304518660018640150421391315234351904383397039020145152826368114584
CO_1107783218817417725379998
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
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MD_1086845055867124744315202
2024-08-16T14:49:58
11371798988588941962913145433346064276554887704078102683151312001074332413593685612030869048660778297936226884760475646614212670702650744519614798450219914
PO_1137179898858894196291314
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11086395528363766681603982948125839761715289496220585135242103764961856111740138959327040779645126202864508065594209722893942864358278802279676970516942628
CO_1108639552836376668160398
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:38:08
10608711408981647381745616970852619915128038822690605957752857503057705021601267880479672077888852243663247728711634499612251776328859598686061929157081115
PO_1060871140898164738174561
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11098832980954650029853105906598995574185607070244201285599399490316196570258736709462485239677430857586824589468783226468068152237612166434911309371234766
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
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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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MD_1086845055867124744315202
2024-08-16T14:52:22
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PO_8572341981184993147437117
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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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" ]
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0
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0.297546
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2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
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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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CP2K
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
1360618331324711566789590645132692987668595293640797533325796469173208369335128605184208466757309613048616960998840768380706580690036798961380862949212425
PO_1360618331324711566789590
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11156394789095852358651023809227695873525428569668465172172036175937555081286504111800001265112502423596592586522213387643912665757180746151883708367219707
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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CP2K
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null
[]
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MD_1086845055867124744315202
2024-08-16T15:25:01
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PO_5821815128432255511627440
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1115957174184952578340188
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
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1
CP2K
DFT-revPBE0+D3
null
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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
10002155154946687173665919436146598436004978929952708116747251326291249963709083466921510333444027711710690645975791879448465906906751800729079597878469591
PO_1000215515494668717366591
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11168528146049261257588716650066674159780038130310503823767430453885043218995552584109490170607238594517756454289032449991820783388555316086659039473671954
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.64657
null
0.050474
0.298022
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MD_1086845055867124744315202
2024-08-16T14:13:27
9161082926529911578317554456212578948612606779519378656119850976906828983897446132579092616230986476928590158250062394152011350214906171805629305387960384
PO_9161082926529911578317554
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
1127056752545929777070697625422710807533432926188220989355838886683747504385038588012798791050216171597982214004506748000159258425121361157267788285197490
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
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MD_1086845055867124744315202
2024-08-16T14:51:34
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[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11281292230604799680389346090065865634263401856895847172830771644265824397688335763071897865516550736792566373392115534712561560805316917017899228074525961
CO_1128129223060479968038934
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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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:13:33
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PO_8019218996970277996911205
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[ "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.
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2023-12-01T22:35:10
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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
2024-08-16T14:13:41
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PO_1141872936573440477368118
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[ "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
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304,896
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1,588
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0
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-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
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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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null
[]
null
null
null
-1,103.30538
null
0.052061
0.159398
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MD_1086845055867124744315202
2024-08-16T15:31:34
5071112670764175521034656861594256433234614049507709710623430063482367471503305507908186446701888330822414741269451867838103539134018393863696128753465863
PO_5071112670764175521034656
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11500899937207610403134860866127200608618110466337731228833787150196458138902227598921875255722005123603564105610389535203475759390192162843883381031241572
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 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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null
[]
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MD_1086845055867124744315202
2024-08-16T15:03:49
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PO_3598817977647054852672921
null
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1155094518895018381717954
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
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1,588
0
1,588
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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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1
CP2K
DFT-revPBE0+D3
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null
[]
null
null
null
-1,102.01487
null
0.062022
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MD_1086845055867124744315202
2024-08-16T15:04:31
1949057168181714745149019555457522423093088470368002956879516239993745785221853843534747828946615646803205703107788435454878696675769211921755594067228528
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, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
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3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.84596
null
0.040777
0.25709
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MD_1086845055867124744315202
2024-08-16T15:16:21
6118562419189774032286811414274235686474616757663954019442336646652601295566510112374911018683799465550225588258457779484523752746629459672677067536294533
PO_6118562419189774032286811
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11639950566792880010891101445770767329433588660712192218634318007643301827415183611967538142193016832227721583975446115733745081962536339512009944788079469
CO_1163995056679288001089110
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 ] ]
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2023
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MD_1086845055867124744315202
2024-08-16T14:34:20
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[ "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
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T15:20:29
7309949742073498785262104033811325566257114646194825474270600227378064392033750257754634991679993087214461893971462291710960604043821451445569274761821046
PO_7309949742073498785262104
null
null
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[ "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
[ [ 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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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T14:13:58
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PO_9575166724812888880836073
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1168074755658001994962055
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
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304,896
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0.297546
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2023-12-01T22:35:10
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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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DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T15:22:19
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PO_1149392848927400816422535
null
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[ "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, 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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1
CP2K
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null
[]
null
null
null
-1,103.41212
null
0.062104
0.220002
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MD_1086845055867124744315202
2024-08-16T14:51:51
12492082355854345093317356139502922684618238846776637288094022644184792538606827369618929048795354414784052102310929338496030188039245946177144898230018273
PO_1249208235585434509331735
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11706829529486488189983412176927211622757321753931682854004434839810484900393095647554589190985859887599856603769443890247766328673613521493027542524639529
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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MD_1086845055867124744315202
2024-08-16T15:26:58
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PO_2335995567768924240804292
null
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[ "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
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1,588
0
1,588
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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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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.40442
null
0.057412
0.272099
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MD_1086845055867124744315202
2024-08-16T15:32:15
11524243609339049045351424887092287757474178438742072386289978782685795756913294078158398048398173155055724099942605195970900243263783758457982436952931098
PO_1152424360933904904535142
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
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CO_1174624168944155191700230
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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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
9291082587053442456336106070293388407285699378260053530908070985222419350911664617556593417189494071960908196038310552668413002908506257740944350647371741
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
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CC-BY-4.0
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MD_1086845055867124744315202
2024-08-16T14:13:52
10505441038216319567204539887023183716591173962341074604822550923690557612943290147884554319712538827073663548793248011208813459939768069224036216968068149
PO_1050544103821631956720453
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
11820469369389360535959366786247008415235608580245818291235071762463474378236016251455712260647151890325715844570588866421585259820165219296786288797094551
CO_1182046936938936053595936
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:14:28
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PO_1786387660179362025968474
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11825422486813701831721819129506768683735040962557057566647274562849112156964908937061602182728713804639234185599386574639626564681624174777817904281477187
CO_1182542248681370183172181
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
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304,896
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1,588
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0.297546
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2023-12-01T22:35:10
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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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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T14:59:44
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PO_3630814631655550224983634
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[ "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" ]
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304,896
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1,588
0
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0.297546
0
2023-12-01T22:35:10
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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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CP2K
DFT-revPBE0+D3
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null
[]
null
null
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-1,103.05047
null
0.076852
0.41928
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MD_1086845055867124744315202
2024-08-16T15:18:07
10254429627553096087635082336897258687550734599215093232742054966833218106839216045206682872710826346573123399936936342972768864516579196795262032795393512
PO_1025442962755309608763508
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11890211581518881498353778698213730423277585336661911946144976472420222217104469875774926254471352863437158760517917950805941942770090645708288140472320196
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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MD_1086845055867124744315202
2024-08-16T14:13:55
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PO_9099707007533198240966887
null
null
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[ "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
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0
1,588
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0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.32245
null
0.065354
0.314545
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MD_1086845055867124744315202
2024-08-16T15:09:30
12268243874387592093653292152145112048869951156793680027468549258762212497330973592545132113947079863212034646261184205501776656425654606241237845486075761
PO_1226824387438759209365329
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
11970629018379556039269133453628936305267788910679198099565221396261244253280008452204784987823054706425685298843276500441008156356611381652025706122543781
CO_1197062901837955603926913
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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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
6512734365560860509211903253585420837219533696746911568662658393283594251592723075758543744727271166035393850212700721206999405942837514721712789358761182
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
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MD_1086845055867124744315202
2024-08-16T14:12:31
5037030016821504320461943176538877616934832097612587685618635361826282024825408385649315702498588107200935449818815832282938601954709171623516706096847010
PO_5037030016821504320461943
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
1215365603960087950990248793188086263729643647887554325796053465873740429220599214739817156089676081897464884511032801624754122503886003201302067995380172
CO_1215365603960087950990248
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T15:38:23
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PO_4744918901719353724519917
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
12218302791051631331003056679370804154790695731356396881456474445027836745017505958067936922504421109349275928333664852304835516003822763846218217370461885
CO_1221830279105163133100305
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
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1,588
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0.297546
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2023-12-01T22:35:10
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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
2024-08-16T14:30:42
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PO_6049900525204569881542353
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[ "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
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304,896
0
1,588
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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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DFT-revPBE0+D3
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null
[]
null
null
null
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null
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MD_1086845055867124744315202
2024-08-16T14:39:00
7302147520432942595318515186708435604824331531518685206260693257892948109439429399686987772859195447665917406303768996842215648687965837642695269968248120
PO_7302147520432942595318515
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
1230344982023186075706401448049976108552301550849631733351770093685607159910651846278577279034338506894344931471296021008730194605628185926599409317330850
CO_1230344982023186075706401
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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MD_1086845055867124744315202
2024-08-16T14:51:40
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PO_1025619635433705410730499
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[ "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" ]
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2023-12-01T22:35:10
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
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DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,103.02026
null
0.048588
0.1628
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MD_1086845055867124744315202
2024-08-16T15:29:25
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PO_1336329505550382242569987
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
12320004327881575908687346687957206072401229561702304878590086861628914359059494412857917681521462494031838418391120020950944724847857345953148162918371997
CO_1232000432788157590868734
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
CP2K
DFT-revPBE0+D3
null
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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
202698432111514995465406206717574419557225707014569393856746386685456675183199190647923574583498891837344014389496131003496829649779833001217977903068677
PO_2026984321115149954654062
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
12321907445522309081774275624576793948782811434427002834728591050860269464577341385015525691238462195988914733793801821353858748636785344659813144409756232
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
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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
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T15:01:46
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PO_1112560137377368714070706
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
12472215057319328848391531723489976492802540346462929636802851727495053893630557994126058924100433301365388416711198310603100264415875098467226792390393064
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 ] ]
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2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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CP2K
DFT-revPBE0+D3
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MD_1086845055867124744315202
2024-08-16T14:14:24
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PO_2166387754226554509377217
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
12487446153132017685960685842957528033604083492987876931609246510925604425699890516506891481427601491027932841021705945305265533850769447717852232517771414
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" ]
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304,896
0
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0.297546
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2023-12-01T22:35:10
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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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CP2K
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MD_1086845055867124744315202
2024-08-16T14:18:03
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PO_3170490012646409263366681
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1249062658259243277988393
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
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304,896
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1,588
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-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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CP2K
DFT-revPBE0+D3
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null
[]
null
null
null
-1,102.71615
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0.024436
0.136423
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MD_1086845055867124744315202
2024-08-16T14:41:17
5712784615849463584232489150283578362220418880187262766410875486385294033936294344297930148477149414400883367054116366375532807594574704585728263977750416
PO_5712784615849463584232489
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
12509591661886868422011419318184320035248292609740619233301075382413976436239176742025382980514141154136612312646973754123180442505573220813354744082560944
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 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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MD_1086845055867124744315202
2024-08-16T14:14:03
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PO_9253600614201742559441640
null
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1255758875171129221892190
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
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2023-12-01T22:35:10
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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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CP2K
DFT-revPBE0+D3
null
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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 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ true, true, true ]
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3
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1
CP2K
DFT-revPBE0+D3
null
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null
[]
null
null
null
-1,102.98427
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0.06891
0.379864
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MD_1086845055867124744315202
2024-08-16T14:44:05
10272456981941046587152785260829173284002181462315518656910381849706915561225175886068814975826501270461279566927962665444134132002043462685595121052950803
PO_1027245698194104658715278
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
1262450583466105001162695925946660239004712302135296665333443528433619291331334691944511782662233840672937154434960189098227119847626561206993385211130184
CO_1262450583466105001162695
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
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MD_1086845055867124744315202
2024-08-16T15:11:21
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[ "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
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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1
CP2K
DFT-revPBE0+D3
null
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MD_1086845055867124744315202
2024-08-16T14:56:03
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PO_1085450862837425846186359
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[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1263600733405900844006939
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
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0.297546
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2023-12-01T22:35:10
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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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CP2K
DFT-revPBE0+D3
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null
[]
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MD_1086845055867124744315202
2024-08-16T14:36:13
9185654769541043552025679533908309378103481862243406051854180195987644480885311480750040011963752728293722181833584746543548426323328752108212363342715713
PO_9185654769541043552025679
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
12649464770355441881845870290594266908911855224939534618533932765456629872163032554594724120390806161374749011707165296358569012837872676501902695290080094
CO_1264946477035544188184587
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
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[ true, true, true ]
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1
CP2K
DFT-revPBE0+D3
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null
[]
null
null
null
-1,103.4604
null
0.056565
0.213317
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MD_1086845055867124744315202
2024-08-16T15:09:11
6923201070148605107302209003678118034480237689273402339271386605392291894439493953820473891089428964477692292952290839467954127634282992974534453793701904
PO_6923201070148605107302209
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
12678464137156238558897968717724033511873507822057659885113511470822581719797302238497402213104675259124323092701388418033048899478577295350847452982479497
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, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
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[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
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CP2K
DFT-revPBE0+D3
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null
[]
null
null
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MD_1086845055867124744315202
2024-08-16T15:03:36
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PO_3752668019496235892438667
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
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CO_1267925436617756611598820
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", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
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CP2K
DFT-revPBE0+D3
null
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null
[]
null
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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
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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