Name: CGM-MLP natcomm2023 screening graphite train
License: MIT

Dataset

CGM-MLP_natcomm2023_screening_graphite_train

Name	CGM-MLP_natcomm2023_screening_graphite_train
Extended ID	CGM-MLP_natcomm2023_screening_graphite_train_ZhangYiLaiPengLi__DS_jasbxoigo7r4_0
Description	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.
Authors	Di Zhang Peiyun Yi Xinmin Lai Linfa Peng Hao Li
DOI	10.60732/85590078 https://commons.datacite.org/doi.org/10.60732/85590078 https://doi.datacite.org/dois/10.60732%2F85590078 https://doi.org/10.60732/85590078 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening graphite train." ColabFit, 2024. https://doi.org/10.60732/85590078. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	C (100.0%)
Number of Data Objects	41
Number of Configurations	41
Number of Atoms	1,968
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)
Data Objects	DO_491811859714542508 DO_2105662852767210717 DO_2299399913472522595 DO_1608622601873988351 DO_382520389964359702 DO_401917586133315035 DO_1291807948100028591 DO_289533653736379467 DO_884928552600470729 DO_16036542539434974 DO_6176563286815809 DO_1137517034064151806 DO_825371675790084861 DO_2230400171289123442 DO_925391921135495787 DO_816903188328572313 DO_1573738894946917826 DO_185245766600349511 DO_2008835585633147538 DO_1044193240152919444 DO_1002521669606631009 DO_85154476121679706 DO_1995437858351890314 DO_1611272265120914325 DO_705907574276162405 DO_1409202117743330678 DO_879857619289458280 DO_1822273280278198508 DO_2254887107826499704 DO_885426795352420598 DO_1679260453923558223 DO_2215677274080878483 DO_2100732966310876694 DO_765862786564325970 DO_2076711468395533947 DO_2077532887061399028 DO_272383856013686710 DO_1453401064494178908 DO_2035062234146471738 DO_1805152533544407219 DO_1515046005002130644
ColabFit ID	DS_jasbxoigo7r4_0
Files	colabfitspec.json

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