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MD_4178802015180711158523341
2024-08-16T15:10:34
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MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1133", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1354" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:01
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CO_1004602342900002654401092
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
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{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
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2024-08-16T14:55:05
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{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
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[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_2118", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_2525" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:04
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CO_1016566375261636562183843
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
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2024-08-16T14:11:55
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[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_513", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_613" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:07
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CO_1021589016781113616427385
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
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[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
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null
[ [ -0.009552, 0.035904, -0.007951 ], [ 0.035904, -0.004181, 0.012915 ], [ -0.007951, 0.012915, -0.014888 ] ]
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null
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{"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"}
MD_4178802015180711158523341
2024-08-16T14:13:32
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PO_1972272545036380923700617
{"config_type": "Amorphous_Bulk", "hash": "9321007856532242169222229034018050775805146400287982340713513919047442689138559910921405913858210882301955649016535905049146021089235359446976918785169490", "id": "MD_9321007856532242169222229"}
MD_9321007856532242169222229
null
[ "Amorphous_Bulk", "Amorphous_Carbon_Training_Set_1162", "G_A_P_-_2_0_Training_Dataset_Amorphous_Bulk__Amorphous_Bulk_1389" ]
[ "DS_taxwl7jo4f8a_0", "DS_on6fusdw5n8q_0", "DS_sz9me9r61581_0", "DS_qslbmhe4bcgg_0" ]
2024-01-12T23:02:01
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CO_1041729693281863209354690
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
[ "Di Zhang", "Peiyun Yi", "Xinmin Lai", "Linfa Peng", "Hao Li" ]
2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
[ "C" ]
1
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168,191
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2,558
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2,558
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2,558
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62,156.822739
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2024-01-11T17:52:57
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 1 ]
MIT
{'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None}
10.60732/f340d1d9
5949538873987778457726343494359410094876200821842134772638891769054309841399796366788690585812821904282840802191874199231823750406003151713465220680962790
DS_taxwl7jo4f8a_0
CGM-MLP_natcomm2023_screening_amorphous_carbon_train__Zhang-Yi-Lai-Peng-Li__DS_taxwl7jo4f8a_0
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Dataset

CGM-MLP natcomm2023 screening amorphous carbon train

Description

2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li

Publication

https://doi.org/10.1038/s41467-023-44525-z

Original data link

https://github.com/sjtudizhang/CGM-MLP

License

MIT

Number of unique molecular configurations

2559

Number of atoms

168191

Elements included

C

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening amorphous carbon train. ColabFit, 2024. https://doi.org/10.60732/f340d1d9

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