Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| null | []
| null | null | null | -1,103.38389 | null | 0.060878 | 0.248475 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:12:03 | 400291803907886510420758754127469204265118637863515299644130188881703710172780215610996714351914801961720210542452829491896206073237206296570574297837204 | PO_4002918039078865104207587 | null | null | null | [
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| [
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| 2023-12-02T03:34:45 | 10001502575267279254826745626460890631398599868042744709076583452529138899185983185402493208131093800190341082875283832977517824942977648620609480706911826 | CO_1000150257526727925482674 | HO_PNAS_2019 | [
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| null | []
| null | null | null | -1,103.07747 | null | 0.053548 | 0.210429 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:30:48 | 5470986694098373436391652814387092360045132698842186666380278059645598146403322539968867016150869509539684648142310231157021980202894913316607177838828775 | PO_5470986694098373436391652 | null | null | null | [
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| [
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| 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. | [
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"O"
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| null | []
| null | null | null | -1,102.48898 | null | 0.052958 | 0.311077 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:49:19 | 1433656977402281222190897302384990705975522379419365883815935622405353793736393616139262005875210599623206527335996327464898805373733336463428860530322926 | PO_1433656977402281222190897 | null | null | null | [
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| [
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| 2023-12-02T03:34:46 | 1004831205731988843832156723216718310948220645184423175122177209702557042512801158843408799306711906607054592238432996999258700892531429478795328194866176 | CO_1004831205731988843832156 | HO_PNAS_2019 | [
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"Edgar A. Engel",
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| null | []
| null | null | null | -1,102.60137 | null | 0.053634 | 0.301907 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:24:18 | 9516440281593924002002788264473266306352920141334542057089217512383759899885970586449429429179950831090414487180375454132603706696748789635877488550808380 | PO_9516440281593924002002788 | null | null | null | [
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| [
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| 2023-12-02T03:34:46 | 10074685831767927335706927683721332883785833156553268556441236629094975143812819713743567885658028977902658932825781070571206890617294184079832661029111720 | CO_1007468583176792733570692 | HO_PNAS_2019 | [
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"Edgar A. Engel",
"Jörg Behler",
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| null | null | null | -1,102.67235 | null | 0.051098 | 0.258177 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:21:41 | 5075056932961096750990812529668902301913944658688025882083999160381281781530645766460944808943320076051722394560167376028030960253031787886742547003173290 | PO_5075056932961096750990812 | null | null | null | [
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| 2023-12-02T03:34:45 | 10099120763869428559177414385119625545622773194148487823512066861970349475757923538992586600681038464254760420144585562064164642400871832604319215301827589 | CO_1009912076386942855917741 | HO_PNAS_2019 | [
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| null | []
| null | null | null | -1,103.50322 | null | 0.058796 | 0.265368 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T15:21:48 | 5527863113619487954913756231061305919401813653924737489074733537906329695387404969001250798748011779423096446455916639753778317522277007087738226206257142 | PO_5527863113619487954913756 | null | null | null | [
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| [
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| 2023-12-02T03:34:45 | 10126809721093448967293622038230219780898215365531451091738246531815221347718489311439013942354513132659149175362587916750627580234417206280234072770052327 | CO_1012680972109344896729362 | HO_PNAS_2019 | [
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"Edgar A. Engel",
"Jörg Behler",
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| 2023-12-02T03:34:46 | 10131771908227802354218508297759251643871456237106212172329064668106589522402249021679572226673962442478777677021119225303056834877789338651735556239073209 | 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. | [
"H",
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| null | []
| null | null | null | -1,103.84142 | null | 0.012341 | 0.078538 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:31:53 | 12148142798639791310971679681980993471908415896656583092125284504506096159003293902407490801400992237022695640220842336717100248388997982517261553321363817 | PO_1214814279863979131097167 | null | null | null | [
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| [
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| 2023-12-02T03:34:45 | 10132653043504724914079847059827625132521304745320474423758725637419397629654855856002601245037246076932456741688782045830457320676061333636874829901182445 | CO_1013265304350472491407984 | HO_PNAS_2019 | [
"Bingqing Cheng",
"Edgar A. Engel",
"Jörg Behler",
"Christoph Dellago",
"Michele Ceriotti"
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| 1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory. | [
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| 2 | 1,588 | 1,588 | 304,896 | 0 | 1,588 | 0 | 1,588 | 0 | 1,588 | -1,103.092353 | 0.297546 | 0 | 2023-12-01T22:35:10 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None} | 10.60732/07f8deb4 | 7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128 | DS_o73heom14iew_0 | HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0 |
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| null | []
| null | null | null | -1,102.99418 | null | 0.077181 | 0.380173 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:39:00 | 1785675366723027954853669311920047791173671618022926413270166807014943631742578909889753446449669173353794151310949438036976448024421718140479819767178803 | PO_1785675366723027954853669 | null | null | null | [
"dataset_1593"
]
| [
"DS_o73heom14iew_0"
]
| 2023-12-02T03:34:45 | 10184088025324077667546603062665955555287020763108142007251574580559651597551824784513213719807816764127024724776653342523555658618312847786284792100768057 | 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 | 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 |
End of preview. Expand
in Data Studio
Dataset
HO PNAS 2019
Description
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Bingqing Cheng, Edgar A. Engel, Jörg Behler, Christoph Dellago, Michele Ceriotti
Publication
https://doi.org/10.1073/pnas.1815117116
Original data link
https://archive.materialscloud.org/record/2018.0020/v1
License
CC-BY-4.0
Number of unique molecular configurations
1588
Number of atoms
304896
Elements included
H, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. HO PNAS 2019. ColabFit, 2023. https://doi.org/10.60732/07f8deb4
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