Dataset

mlearn_Li_train



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Name mlearn_Li_train
Extended ID mlearn_Li_train_ZuoChenLiDengChenBehlerCsanyiShapeevThompsonWoodOng__DS_h7zao9ya9sd8_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 Li 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 Li (100.0%)
Number of Data Objects 241
Number of Configurations 241
Number of Atoms 11,576
Links https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name Li_ground — Ground state structure
Li_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.
Li_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.
Li_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.
Li_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_ycw1oqs4wpet_0
CS_usvnzjmb31ww_0
CS_bool10lvhotr_0
CS_bobpfchoqxva_0
CS_b780wxoolhhs_0
Data Objects
ColabFit ID DS_h7zao9ya9sd8_0
Files colabfitspec.json

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