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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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| true | null | null | -19.525875 | null | 0.694392 | 1.12492 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T14:20:10 | 12656038450623711525695229845973556282424430175715725826474246073882907047830599884954772217618798725979970794139801998105164356894895931401407740089092536 | PO_1265603845062371152569522 | 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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| 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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| 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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| 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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| 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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| true | null | null | -61.714708 | null | 0.06011 | 0.114201 | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} | MD_9985399391223336507104240 | 2024-08-16T15:04:36 | 13368599143148659808224721520648293382852783218302900382159776937172190857166593218058683176456051962897863118354332406645069726862151142484220190374764076 | PO_1336859914314865980822472 | null | null | null | [
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| 2023-12-01T23:25:28 | 10418106402387981474358312937031365407433131652472877022779196197533540402909332611288333890608111523216820062714529529226364351117306869322974997045227893 | CO_1041810640238798147435831 | 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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| [
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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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