chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
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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| true | null | null | -40.988083 | null | 0.753303 | 1.474939 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:20:56 | 274339270640651153210214330658817526581650918667946940344760663869121575736458754055586790663239365940258143168475522416153053952938235416855239333843558 | PO_2743392706406511532102143 | null | null | null | [
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| [
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| 2023-12-01T23:16:20 | 9298891211617758071025938999201535093018587148907877133517114405039631509981335004167371667002866436901786008765706968206349895215105980166276529498041509 | CO_9298891211617758071025938 | 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. | [
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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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| 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 | -56.335011 | null | 0.520378 | 1.027348 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:00:47 | 11452675330435801135878466875032838369165869704731320178632624218087009088335505801007444113792821751740499098032635965056317857218534995556636896130053406 | PO_1145267533043580113587846 | null | null | null | [
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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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| true | null | null | -9.74 | null | 4.777177 | 10.692167 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:28:26 | 705988487171812430400369167523403503985815864992383130656179644853296319720556930234330713774834893942703847105124808378918643170102114741089656389827870 | PO_7059884871718124304003691 | null | null | null | [
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| 2023-12-01T23:16:21 | 9953165747157307520765314524617526038552373410661891760627238378120702836133240121166557628584476665373981533163858222607275172539534549957018274746393193 | CO_9953165747157307520765314 | 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. | [
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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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| null | []
| null | null | null | -43.27496 | null | 0.078546 | 0.190555 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:51:53 | 576699685600350512668056899068441183096736722065360121747267808589944868610983507930558308885872916795395848911793889298862032930139610046202847499804134 | PO_5766996856003505126680568 | null | null | null | [
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"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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| true | null | null | -30.913679 | null | 0.272185 | 0.539467 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:41:26 | 3733753631477875715969738445588153592659945415004976328808535500702931695206296060269823865999445350132181141149866785674354494651426559194010710725092853 | PO_3733753631477875715969738 | null | null | null | [
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| [
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| 2023-12-01T23:16:19 | 9997080965883553944377388686033508336208560797419867145209638671085345490640944577093494657802298561906961596978469182873065192262485721068923392941653804 | CO_9997080965883553944377388 | 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 | [
[
1,
1,
1
]
]
| [
3
]
| 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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