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string | dataset_name
string | dataset_authors
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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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| 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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| 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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| true | null | null | -36.675144 | null | 0.004569 | 0.007061 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:06:20 | 11875923173922045980505344245304529329875656459046948657218966873215899551903625610418474974842546209769282926647091343639575191750442372148759194113084408 | PO_1187592317392204598050534 | null | null | null | [
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| 2023-12-01T23:16:21 | 10621448675320674714525306598159761777559405802061400061404982187222833690696387436806972653899192611785163553563510868423797052344318164202850995570928032 | CO_1062144867532067471452530 | Ag-PBE_MSMSE_2021 | [
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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 |
Ag6 | Ag | A | [
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| true | null | null | -6.159142 | null | 5.438521 | 13.04842 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:35:22 | 437528665118463820228405614360734016047423297397149900316820403651094358116679664637145312544588793911337821772479761529567510945015384821141997953725663 | PO_4375286651184638202284056 | null | null | null | [
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| 2023-12-01T23:16:21 | 1062547476366760730691477278553887266405457595773093192196504351678141316193715470806830290802587042110247633983116585978762056854798684417596929252944405 | CO_1062547476366760730691477 | 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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]
| [
3
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| 2023 | [
1
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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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