Name: Zn MTP CMS2023
License: CC-BY-4.0

Dataset

Zn_MTP_CMS2023

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Name	Zn_MTP_CMS2023
Extended ID	Zn_MTP_CMS2023__Mei-Cheng-Chen-Wang-Li-Kong__DS_58y020ce6b6j_0
Description	A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to derive a potential capable of accurately describing a broad spectrum of local atomic configurations in Zn.
Authors	Haojie Mei Luyao Cheng Liang Chen Feifei Wang Jinfu Li Lingti Kong
DOI	10.60732/54902e18 https://commons.datacite.org/doi.org/10.60732/54902e18 https://doi.datacite.org/dois/10.60732%2F54902e18 https://doi.org/10.60732/54902e18 Cite as: Mei, H., Cheng, L., Chen, L., Wang, F., Li, J., and Kong, L. "Zn MTP CMS2023." ColabFit, 2024. https://doi.org/10.60732/54902e18. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Zn (100.0%)
Number of Configurations	13,552
Number of Atoms	278,996
Links	https://github.com/meihaojie/Zn_system/tree/main https://doi.org/10.1016/j.commatsci.2023.112723
Configuration Sets by Name	(None)
Configuration Sets by ID	(None)
Calculated Properties	PO_1010932205207328687343169 PO_1028275528831733178450080 PO_1070640513077369162788171 PO_1073016883668854260961404 PO_1082184990203199686923886 PO_1094981477650751733380240 PO_1114794434700941053887018 PO_1130529542861272646079778 PO_1177081915842898268406731 PO_1189341672269692903083579 PO_1195092719102694481198950 PO_1239303015894195692356878 PO_1249529730664366812133015 PO_1285438934885091312898608 PO_1293530129389469221639234 PO_1299056574832550168673360 PO_1302469395540681339788618 PO_1316149796698395843402410 PO_1371421694956408508882073 PO_1471633550792304316364698 PO_1642382412749344131080590 PO_1654499886289370419683581 PO_1744120490911384692326835 PO_2019318430445412927458576 PO_2235100215902117337615008 PO_2361537656732408603016116 PO_2426337268596301551842906 PO_3613660714060326883005957 PO_3656965512161876820266775 PO_4733294893512924522891544 PO_4816993249430020204776858 PO_5423742850801083907212517 PO_5458780146734815738914149 PO_5493814718175140716634056 PO_6116365098208507408163711 PO_6280171711752396937251325 PO_6553366787146325456115807 PO_6821513549161805485326332 PO_6935684856166689837612966 PO_7192787004338979776309740 PO_7237285500855579651582738 PO_7348525305153227533055738 PO_7605622676327337563250674 PO_7777574426412684315373027 PO_8175131388895345498759804 PO_8289676631616298405236873 PO_8302735716282812347454051 PO_8521044354194936034921694 PO_8786663398275399570541910 PO_9114000486877910984991739 PO_9432601600292793940051806 PO_9438099996221922369392460 PO_9583089226081514907035234
ColabFit ID	DS_58y020ce6b6j_0
Files	colabfitspec.json

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