Name: mlearn Ni test
License: CC0-1.0

Dataset

mlearn_Ni_test

Name	mlearn_Ni_test
Extended ID	mlearn_Ni_test_ZuoChenLiDengChenBehlerCsanyiShapeevThompsonWoodOng__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.
Elements	Ni (100.0%)
Number of Data Objects	31
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
Data Objects	DO_2009212473904104978 DO_849524110582713332 DO_2281543796011330926 DO_1678815693890333918 DO_395860072894566111 DO_2098983465935158793 DO_1339130905296266483 DO_144128136125316817 DO_1202676583158693312 DO_110543487166017041 DO_750860513386289578 DO_2193467820136384446 DO_2254393946431870940 DO_120365139859436686 DO_427823378667763005 DO_759450548857155924 DO_1328080256711899544 DO_1283242355545342047 DO_1280869783906831278 DO_403791917215961396 DO_715138487836959342 DO_1573835677728799630 DO_810014176256722514 DO_36803454039829219 DO_20993475977434311 DO_1188461749454499781 DO_660087803730876740 DO_1505889308995746847 DO_2004976243280424452 DO_863612028708849149 DO_536246353353852899
ColabFit ID	DS_zjkz9664bapl_0
Files	colabfitspec.json

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