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| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. 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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| true | null | null | -430.759342 | null | 0.414707 | 0.74983 | {"input": {"cutoff-energy": {"value": 300, "units": "Ry"}, "relative-cutoff-energy": {"value": 60, "units": "Ry"}, "scheme": "QUICKSTEP"}, "hash": "4178802015180711158523341789665647106270915003175636797223149523631617352424712633254110378226507537845096425680076758458702686284378534857806338422045244", "id": "MD_4178802015180711158523341"} | MD_4178802015180711158523341 | 2024-08-16T14:24:50 | 2074665675484937558212328039667195595390928959713334702429917385789707818415740393624685247028599869814243616736775143449836952066219653292314818013340999 | PO_2074665675484937558212328 | {"config_type": "deposition", "hash": "5085563091843178930982360100539406021215696347708504656720957170424303591863714685556596531403026063781709596599516565635016083334750335589969203795829992", "id": "MD_5085563091843178930982360"} | MD_5085563091843178930982360 | null | [
"Graphite_Training_Set_31"
]
| [
"DS_jasbxoigo7r4_0"
]
| 2024-01-11T22:51:36 | 272774507645009255034168053762447444461067476032037721362084976898418799043487316392352688244446500583689730813601395703872635381776884268249746104996068 | CO_2727745076450092550341680 | CGM-MLP_natcomm2023_screening_graphite_train | [
"Di Zhang",
"Peiyun Yi",
"Xinmin Lai",
"Linfa Peng",
"Hao Li"
]
| 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. 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 | 41 | 41 | 1,968 | 0 | 41 | 0 | 41 | 0 | 41 | -421.657702 | 2,282.01638 | 0 | 2024-01-11T17:51:44 | [
[
1,
1,
1
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]
| [
3
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| 2024 | [
1
]
| MIT | {'source-publication': 'https://doi.org/10.1038/s41467-023-44525-z', 'source-data': 'https://github.com/sjtudizhang/CGM-MLP', 'other': None} | 10.60732/85590078 | 2494588041141673332406206292251473023331313652700847532472270691392699352857943825066661224195639747022221580900993038658514516850659320762998185331662087 | DS_jasbxoigo7r4_0 | CGM-MLP_natcomm2023_screening_graphite_train__Zhang-Yi-Lai-Peng-Li__DS_jasbxoigo7r4_0 |
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