Dataset

mlearn_Ni_test



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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
Elements Ni (100.0%)
Number of Data Objects 31
Number of Configurations 31
Number of Atoms 3,158
Links https://doi.org/10.1021/acs.jpca.9b08723
https://github.com/materialsvirtuallab/mlearn
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
ColabFit ID DS_zjkz9664bapl_0
Files colabfitspec.json

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