Name: CGM-MLP natcomm2023 GAP 20
License: MIT

Dataset

CGM-MLP_natcomm2023_GAP_20

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Name	CGM-MLP_natcomm2023_GAP_20
Extended ID	CGM-MLP_natcomm2023_GAP_20__Zhang-Yi-Lai-Peng-Li__DS_qslbmhe4bcgg_0
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.
Authors	Di Zhang Peiyun Yi Xinmin Lai Linfa Peng Hao Li
DOI	10.60732/b996b7e0 https://commons.datacite.org/doi.org/10.60732/b996b7e0 https://doi.datacite.org/dois/10.60732%2Fb996b7e0 https://doi.org/10.60732/b996b7e0 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 GAP 20." ColabFit, 2024. https://doi.org/10.60732/b996b7e0. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (99.97%) Cu (0.03%)
Number of Configurations	6,178
Number of Atoms	400,485
Links	https://github.com/sjtudizhang/CGM-MLP https://doi.org/10.1038/s41467-023-44525-z
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1014555096749363225368512 PO_1024661039649519264932807 PO_1032905930540877761127637 PO_1067847596653719088797308 PO_1071347707202361411599607 PO_1215861588847472270570712 PO_1230931778912510908371707 PO_1248698018133623349621664 PO_1268081373393076324937189 PO_1429047543940908176838714 PO_1981548289201129231777908 PO_1982567439119966611369180 PO_2639275697276880281836912 PO_3656071542751652470149100 PO_3658692779238193780833320 PO_4122250477560632629492002 PO_4231005399448143003734084 PO_4891038375817081534283155 PO_5040284984586237556514805 PO_5322142041549464575246762 PO_5539433776703887919710979 PO_5694256249751900979467381 PO_5799731377739813025166406 PO_6053075409925809632154258 PO_6370320425173295342604306 PO_6763970647356653702284349 PO_6984286850817455753986259 PO_7046401583223190053532103 PO_7104718768736987014917169 PO_8467572437290143018322450 PO_8636898261577387682461578 PO_9412244493726618128225486 PO_9443198770224878960039056 PO_9722422631546826461368320 PO_9891028497858190308009548
ColabFit ID	DS_qslbmhe4bcgg_0
Files	colabfitspec.json

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