Name: mlearn_Cu_test
License: https://creativecommons.org/publicdomain/zero/1.0/

Dataset

mlearn_Cu_test

Name	mlearn_Cu_test
Extended ID	mlearn_Cu_test_ZuoChenLiDengChenBehlerCsanyiShapeevThompsonWoodOng__DS_vthcw3izvtg8_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 Cu 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	Cu (100.0%)
Number of Data Objects	31
Number of Configurations	31
Number of Atoms	3,178
Links	https://doi.org/10.1021/acs.jpca.9b08723 https://github.com/materialsvirtuallab/mlearn
Configuration Sets by Name	Cu_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. Cu_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. Cu_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. Cu_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_v7ge8mjgf6zl_0 CS_i0nbqp7ilwbv_0 CS_ovrnifcvvof9_0 CS_25sjwk3wz1n2_0
Data Objects	DO_2041503458238351132 DO_788349289756251737 DO_149694792336867224 DO_1930481729648304566 DO_1839097428123962911 DO_917418738249515729 DO_2116562777510754806 DO_487575563864351311 DO_6984244838385666 DO_804827056375570614 DO_840075564329274776 DO_1468226371348493014 DO_1580310102707316420 DO_393107693438909146 DO_2015706745857446616 DO_1581966466956272292 DO_1974611683234361140 DO_626644679791326158 DO_969193293464951517 DO_1649949245076607826 DO_1385624755042852751 DO_161985889260027832 DO_2163487600156593787 DO_1076861404498681919 DO_1878796302108649660 DO_1672622382062123484 DO_300279380998027865 DO_1477103506909978732 DO_1743914038643747138 DO_615188307776208303 DO_1183522847870521287
ColabFit ID	DS_vthcw3izvtg8_0
Files	colabfitspec.json

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