chemical_formula_hill
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string | chemical_formula_anonymous
string | atomic_numbers
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list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | 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
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | 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
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
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]
| Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
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]
| 1 | 7,607 | 7,608 | 152,318 | 0 | 7,607 | 0 | 7,607 | 0 | 7,607 | -45.522778 | 602.974047 | 0 | 2023-12-01T18:16:05 | [
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Ag16 | Ag | A | [
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| null | null | null | -42.961636 | null | 0.037036 | 0.060758 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:07:32 | 12674110240480314915455286166283258978292010436353112308562551682379825524358347073365307691486325452798216857407094309435612944213018147643085212953964679 | PO_1267411024048031491545528 | null | null | null | [
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"Linfeng Zhang",
"Ben Xu",
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]
| Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag"
]
| 1 | 7,607 | 7,608 | 152,318 | 0 | 7,607 | 0 | 7,607 | 0 | 7,607 | -45.522778 | 602.974047 | 0 | 2023-12-01T18:16:05 | [
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| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ag-PBE', 'other': None} | 10.60732/93adbc95 | 5138693210452209829365705892618202470655986320490504913593738452080525355092859965653687826682820970682707408266815492641443500284077678110278382432481544 | DS_6e5ljaqa3cfr_0 | Ag-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_6e5ljaqa3cfr_0 |
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| null | null | null | -42.774982 | null | 0.259285 | 0.459212 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:31:55 | 2217193368326623924564462541738955150743207533357760687257622949146114018448018990303334273695974510228503780731831157901752231552712050057527845436739096 | PO_2217193368326623924564462 | null | null | null | [
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| 2023-12-01T23:15:44 | 11121008758404885088377322258319334385508100108619069366082723215312814712581328503841598911727001792062898254584175468591359427121368027841248766985005029 | CO_1112100875840488508837732 | Ag-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag"
]
| 1 | 7,607 | 7,608 | 152,318 | 0 | 7,607 | 0 | 7,607 | 0 | 7,607 | -45.522778 | 602.974047 | 0 | 2023-12-01T18:16:05 | [
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| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ag-PBE', 'other': None} | 10.60732/93adbc95 | 5138693210452209829365705892618202470655986320490504913593738452080525355092859965653687826682820970682707408266815492641443500284077678110278382432481544 | DS_6e5ljaqa3cfr_0 | Ag-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_6e5ljaqa3cfr_0 |
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| true | null | null | -38.278664 | null | 1.898386 | 5.286289 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:32:12 | 6721263494618299273782610690988553239742666501976353018620446659091052291478720359453554630200414519617195207381915203339604928683197520675543426168682142 | PO_6721263494618299273782610 | null | null | null | [
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| [
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| 2023-12-01T23:16:20 | 11123455475992565488900560045861653374506464456142366613234336294746181729283069788038239105727253800040159404164159195828900243573351218663255140301380685 | CO_1112345547599256548890056 | Ag-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Ag"
]
| 1 | 7,607 | 7,608 | 152,318 | 0 | 7,607 | 0 | 7,607 | 0 | 7,607 | -45.522778 | 602.974047 | 0 | 2023-12-01T18:16:05 | [
[
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1
]
]
| [
3
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| 2023 | [
1
]
| LGPL-3.0-only | {'source-publication': 'https://doi.org/10.48550/arXiv.2108.06232', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ag-PBE', 'other': None} | 10.60732/93adbc95 | 5138693210452209829365705892618202470655986320490504913593738452080525355092859965653687826682820970682707408266815492641443500284077678110278382432481544 | DS_6e5ljaqa3cfr_0 | Ag-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_6e5ljaqa3cfr_0 |
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