chemical_formula_hill
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int32 | nsites
int32 | cell
list | positions
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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
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string | configuration_labels
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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
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int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
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string | dataset_total_elements_ratios
list | dataset_license
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string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
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| true | null | null | 7.891309 | null | 0.390086 | 0.635558 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:42 | 5179949127261135690418363815719565426631429022023932294657137409339942956955330423370314550285642648155642501612195285135701761315270411680810158894145306 | PO_5179949127261135690418363 | null | null | null | [
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| [
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| 2023-12-01T23:25:28 | 10843112128764958978115446648741087438836048536261587988019142188625603942082168025573863905663578698745378613397458127123640652780689397893319862718672186 | CO_1084311212876495897811544 | Au-PBE_MSMSE_2021 | [
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"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au 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 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
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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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
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| true | null | null | 47.429539 | null | 0.391222 | 0.638681 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:25:42 | 12181836033019535422800868701450989875663254691135485573948755337316364360233254919830182099701054592143989052421382569803802149926195726619002533470536525 | PO_1218183603301953542280086 | null | null | null | [
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| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
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"Ben Xu",
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]
| Approximately 20,000 configurations of Au 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 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
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| true | null | null | -5.920374 | null | 0.813439 | 1.830515 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:38 | 1766165510950830958690547048386902244481084905838404949856005405816697842975415293401177478175963122557376494930340953640366430899473333076107181224479803 | PO_1766165510950830958690547 | null | null | null | [
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"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au 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 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
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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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
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| true | null | null | 13.134356 | null | 0.831303 | 1.872165 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:45:38 | 8819739545480203934804909615616440202469276051153139754590664590963958659576621914872446422428390133044586160394974712374888932983515386833629690794307182 | PO_8819739545480203934804909 | null | null | null | [
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| [
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| 2023-12-01T23:25:28 | 11280365319645172847365936602150522587857492249084778164608135506280690739209826057637783652474929943751691676595774343411502440461996512406301257080557372 | CO_1128036531964517284736593 | Au-PBE_MSMSE_2021 | [
"Yinan Wang",
"Xiaoyang Wang",
"Linfeng Zhang",
"Ben Xu",
"Han Wang"
]
| Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential. | [
"Au"
]
| 1 | 19,433 | 19,434 | 310,792 | 0 | 19,433 | 0 | 19,433 | 0 | 19,433 | -44.096294 | 1,056.13888 | 0 | 2023-12-01T18:25:53 | [
[
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| [
3
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| 2023 | [
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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=Au-PBE', 'other': None} | 10.60732/c4492535 | 2802025880753154267221489340519389059687490450969945696010258088058317431206872618514935754227354442191399130320279276932874029233709264614018879729764747 | DS_tydu7u0h0hhz_0 | Au-PBE_MSMSE_2021__Wang-Wang-Zhang-Xu-Wang__DS_tydu7u0h0hhz_0 |
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