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| null | [
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| true | null | null | -1,674.896195 | null | 1.927567 | 17.000813 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T15:12:36 | 9042997246997155041668589626556228779416883326168251136664255271595351761094379802862681088386446810031286264841875862128990171027353566378842297595837546 | PO_9042997246997155041668589 | {"config_type": "Defects", "hash": "12077821816108777999595015635591250091577524131915989972954135777234105449807408639784311124184513299586050913613953478762760474367934303413541369416205628", "id": "MD_1207782181610877799959501"} | MD_1207782181610877799959501 | null | [
"Defects",
"G_A_P_-_2_0_Training_Dataset_Defects__Defects_209"
]
| [
"DS_on6fusdw5n8q_0",
"DS_sz9me9r61581_0",
"DS_qslbmhe4bcgg_0"
]
| 2024-01-12T23:02:03 | 10324937225082910221402873778689186765837825831161601525291353091443243311643089558957543870793281527548892204300998495442233852980799410686859652605839314 | CO_1032493722508291022140287 | CGM-MLP_natcomm2023_GAP_20 | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces. | [
"C",
"Cu"
]
| 2 | 6,178 | 6,178 | 400,485 | 0 | 6,178 | 0 | 6,178 | 0 | 6,178 | -610.674193 | 322,139.879783 | 0 | 2024-01-12T18:05:32 | [
[
1,
1,
1
]
]
| [
3
]
| 2024 | [
0.9997003633094872,
0.0002996366905127533
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/b996b7e0 | 13080048435808369926616504673712039355594112016670053401056446991629712581860863129988650936563782732383834735283550013873920729429116510018161075938492919 | DS_qslbmhe4bcgg_0 | CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0 |
Dataset
CGM-MLP natcomm2023 GAP 20
Description
Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.
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
6178
Number of atoms
400485
Elements included
C, Cu
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 GAP 20. ColabFit, 2024. https://doi.org/10.60732/b996b7e0
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