Name: mlearn Ni test
License: CC0-1.0

Dataset

mlearn_Ni_test

Name	mlearn_Ni_test
Extended ID	mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0
Description	A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations
Authors	Yunxing Zuo Chi Chen Xiangguo Li Zhi Deng Yiming Chen Jörg Behler Gábor Csányi Alexander V. Shapeev Aidan P. Thompson Mitchell A. Wood Shyue Ping Ong
DOI	10.60732/ef83b761 https://commons.datacite.org/doi.org/10.60732/ef83b761 https://doi.datacite.org/dois/10.60732%2Fef83b761 https://doi.org/10.60732/ef83b761 Cite as: Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. "mlearn Ni test." ColabFit, 2023. https://doi.org/10.60732/ef83b761. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ni (100.0%)
Number of Configurations	31
Number of Atoms	3,158
Links	https://github.com/materialsvirtuallab/mlearn https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name	Ni_vacancy — NVT AIMD simulations of the bulk supercells with a single vacancy performed at 300 K and 2.0x of the melting point of each element. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20,000 time steps. A total of 40 snapshots were obtained from the subsequent production run of each AIMD simulation at an interval of 0.1 ps. Ni_AIMD_NVT — NVT ab initio molecular dynamics (AIMD) simulations of the bulk supercells performed at 300 K and 0.5x, 0.9x, 1.5x, and 2.0x of the melting point of each element with a time step of 2 fs. The bulk supercells were heated from 0 K to the target temperatures and equilibrated for 20 000 time steps. A total of 20 snapshots were obtained from the subsequent production run in each AIMD simulation at an interval of 0.1 ps. Ni_surface — Slab structures up to a maximum Miller index of three, including (100), (110), (111), (210), (211), (310), (311), (320), (321), (322), (331), and (332), as obtained from the Crystalium database. Ni_strain — Strained structures constructed by applying strains of -10% to 10% at 2% intervals to the bulk supercell in six different modes. The supercells used are the 3 x 3 x 3, 3 x 3 x 3, and 2 x 2 x 2 of the conventional bcc, fcc, and diamond unit cells, respectively
Configuration Sets by ID	CS_892kmwotk84g_0 CS_2bkg2wlll7m0_0 CS_42xbjsppfjfj_0 CS_z6bbdshx92le_0
Calculated Properties	PO_1413309927393249831241183 PO_2147875711572742017427047 PO_8267171915390170394489107 PO_2132594468665735980467809 PO_1573146457453365679381627 PO_7542886609622018470956320 PO_2593605509545926430567846 PO_4351226759935286485411144 PO_5597990796643627938750039 PO_1056946480926508147690720 PO_9702880138458741961648737 PO_1739986556057732072540728 PO_9803764575238383600947204 PO_2805601188028098465502946 PO_1278946849561678192364175 PO_1738696418017497690623691 PO_1003508502646058054883761 PO_1268821334975913612820797 PO_6997205321849467644730999 PO_8333329557959415739442153 PO_3975873059811146375070771 PO_5888091369562080658335835 PO_1280222005220705551721527 PO_1022906008435359581120923 PO_1318866611164827610683816 PO_8541647681011027122014415 PO_2522419362420704291314601 PO_3245440799715589959454525 PO_6481017080021196862655998 PO_6559883478011109471657358 PO_6084719415640496597998441
ColabFit ID	DS_zjkz9664bapl_0
Files	colabfitspec.json

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