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 | -928.298236 | null | 35.911242 | 133.219123 |
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MD_1086845055867124744315202
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PO_9075408392389589132962208
| null | null | null |
[
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[
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] | 2023-12-02T03:33:53 |
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CO_1005074590769753936639184
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
|
[
"H",
"O"
] | 2 | 2,112 | 2,112 | 405,504 | 0 | 2,112 | 0 | 2,112 | 0 | 2,112 | -928.906658 | 0.545822 | 0 | 2023-12-01T22:34:16 |
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
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DS_w3whk1nr1bld_0
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
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H128O64
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[] | null | null | null | -928.96028 | null | 38.251555 | 192.127205 |
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MD_1086845055867124744315202
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PO_7564248842540670198852850
| null | null | null |
[
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[
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] | 2023-12-02T03:33:53 |
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CO_1017811460152591764544855
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
|
[
"H",
"O"
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
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DS_w3whk1nr1bld_0
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
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[
true,
true,
true
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[
1,
1,
1
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585739080030245434223040647696179801852691900186425293811495225805425307629515134378158110511346258652827748532386648280925023833208181034354704494383444
| 1 |
VASP
|
DFT-revPBE-D3
| null |
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[] | null | null | null | -928.001482 | null | 38.629959 | 132.633149 |
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MD_1086845055867124744315202
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PO_4991241364194530865276042
| null | null | null |
[
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[
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CO_1027277669706199220389588
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
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[
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"Nongnuch Artrith"
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Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
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"H",
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
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DS_w3whk1nr1bld_0
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-revPBE-D3
| null |
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[] | null | null | null | -929.21774 | null | 38.613454 | 97.574388 |
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MD_1086845055867124744315202
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PO_2685933762083029984551800
| null | null | null |
[
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[
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CO_1030159527083330395095132
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
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[
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"Alexander Urban",
"Nongnuch Artrith"
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Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
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"H",
"O"
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
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DS_w3whk1nr1bld_0
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-revPBE-D3
| null |
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[] | null | null | null | -930.126066 | null | 34.099039 | 100.802371 |
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MD_1086845055867124744315202
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PO_1190786334231292781658020
| null | null | null |
[
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[
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CO_1036450088054495683493104
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
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[
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"Nongnuch Artrith"
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Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
|
[
"H",
"O"
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
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DS_w3whk1nr1bld_0
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HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
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[
true,
true,
true
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[
1,
1,
1
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| 1 |
VASP
|
DFT-revPBE-D3
| null |
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MD_1086845055867124744315202
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PO_1685750686742722378041950
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[
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CO_1039200666548390263486648
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[
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Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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10.60732/142b62c8
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true,
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[
1,
1,
1
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| 1 |
VASP
|
DFT-revPBE-D3
| null |
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MD_1086845055867124744315202
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PO_1130318689738979232908253
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[
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[
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Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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10.60732/142b62c8
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[
1,
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| 1 |
VASP
|
DFT-revPBE-D3
| null |
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[] | null | null | null | -929.421835 | null | 36.118053 | 134.20711 |
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|
MD_1086845055867124744315202
| 2024-08-16T15:22:02 |
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PO_1215125507529057493742531
| null | null | null |
[
"liquid-64water-AIMD-RPBE-D3-validation-data"
] |
[
"DS_w3whk1nr1bld_0"
] | 2023-12-02T03:33:53 |
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CO_1046487959477722442057316
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
|
[
"H",
"O"
] | 2 | 2,112 | 2,112 | 405,504 | 0 | 2,112 | 0 | 2,112 | 0 | 2,112 | -928.906658 | 0.545822 | 0 | 2023-12-01T22:34:16 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/142b62c8
|
1210871731160563774829604916097497484578513373767430677347298866618353865843742014323569326777585210165012906691496419880964772210454482579738555718330440
|
DS_w3whk1nr1bld_0
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
|
H128O64
|
H2O
|
A2B
| [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1(...TRUNCATED) |
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 192 |
[
[
12.42,
0,
0
],
[
0,
12.42,
0
],
[
0,
0,
12.42
]
] | [[12.21308255,11.3855382,4.57064557],[10.84729129,11.6095647,6.76073211],[11.49669745,7.01743078,7.6(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "118528622496500908615822894171926771252300419167467296767983816227554097570560670713863604227714766(...TRUNCATED) | 1 |
VASP
|
DFT-revPBE-D3
| null | [[8.272978099315525,41.89220688487854,-8.90785157258566],[39.50086728780468,36.256885576815584,38.26(...TRUNCATED) | null |
[] | null | null | null | -928.086932 | null | 39.6983 | 126.690223 | "{\"hash\": \"10868450558671247443152026947160338505683745266658651051718065983487878962987857602829(...TRUNCATED) |
MD_1086845055867124744315202
| 2024-08-16T14:11:59 | "602709356348141736386400138391368913791423342351537151886889345931811003546109028154851089529786578(...TRUNCATED) |
PO_6027093563481417363864001
| null | null | null |
[
"liquid-64water-AIMD-RPBE-D3-validation-data"
] |
[
"DS_w3whk1nr1bld_0"
] | 2023-12-02T03:33:53 | "104803050596835952288129309606609324048671392364415922744160899341402521259732227703587666003875456(...TRUNCATED) |
CO_1048030505968359522881293
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] | "Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN,(...TRUNCATED) |
[
"H",
"O"
] | 2 | 2,112 | 2,112 | 405,504 | 0 | 2,112 | 0 | 2,112 | 0 | 2,112 | -928.906658 | 0.545822 | 0 | 2023-12-01T22:34:16 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
| "{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org(...TRUNCATED) |
10.60732/142b62c8
| "121087173116056377482960491609749748457851337376743067734729886661835386584374201432356932677758521(...TRUNCATED) |
DS_w3whk1nr1bld_0
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
|
H128O64
|
H2O
|
A2B
| [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1(...TRUNCATED) |
[
"H",
"O"
] |
[
0.6666666666666666,
0.3333333333333333
] | 2 | 192 |
[
[
12.42,
0,
0
],
[
0,
12.42,
0
],
[
0,
0,
12.42
]
] | [[1.84546979,1.31382312,1.85805684],[12.38912115,11.50091044,4.37315006],[1.6166339,11.85436761,6.90(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "121203595465859490961513401455405851567151692567429698981048691341652897530067737388306038828902496(...TRUNCATED) | 1 |
VASP
|
DFT-revPBE-D3
| null | [[4.22074339209115,-11.80549546990014,-4.447598186643654],[-18.748043599157892,23.06553843482798,-4.(...TRUNCATED) | null |
[] | null | null | null | -929.586327 | null | 38.077669 | 100.461042 | "{\"hash\": \"10868450558671247443152026947160338505683745266658651051718065983487878962987857602829(...TRUNCATED) |
MD_1086845055867124744315202
| 2024-08-16T15:14:30 | "368602920264226100899833496890830168352046232282879337374917737814598902638023800266849083983401943(...TRUNCATED) |
PO_3686029202642261008998334
| null | null | null |
[
"liquid-64water-AIMD-RPBE-D3-validation-data"
] |
[
"DS_w3whk1nr1bld_0"
] | 2023-12-02T03:33:53 | "105136524849725693181313474426099452332799716496844603413249436504579087817681509030211474594400839(...TRUNCATED) |
CO_1051365248497256931813134
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] | "Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN,(...TRUNCATED) |
[
"H",
"O"
] | 2 | 2,112 | 2,112 | 405,504 | 0 | 2,112 | 0 | 2,112 | 0 | 2,112 | -928.906658 | 0.545822 | 0 | 2023-12-01T22:34:16 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.6666666666666666,
0.3333333333333333
] |
CC-BY-4.0
| "{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org(...TRUNCATED) |
10.60732/142b62c8
| "121087173116056377482960491609749748457851337376743067734729886661835386584374201432356932677758521(...TRUNCATED) |
DS_w3whk1nr1bld_0
|
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0
|
End of preview. Expand
in Data Studio
Dataset
HO LiMoNiTi NPJCM 2020 bulk water validation
Description
Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
Publication
https://doi.org/10.1038/s41524-020-0323-8
Original data link
https://doi.org/10.24435/materialscloud:2020.0037/v1
License
CC-BY-4.0
Number of unique molecular configurations
2112
Number of atoms
405504
Elements included
H, O
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 bulk water validation. ColabFit, 2023. https://doi.org/10.60732/142b62c8
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