Name: mlearn Li test
License: BSD-3-Clause

Dataset

mlearn_Li_test

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Name	mlearn_Li_test
Extended ID	mlearn_Li_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_jf20mvwao5xi_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
DOI	10.60732/d8a6d50c https://commons.datacite.org/doi.org/10.60732/d8a6d50c https://doi.datacite.org/dois/10.60732%2Fd8a6d50c https://doi.org/10.60732/d8a6d50c 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 Li test." ColabFit, 2023. https://doi.org/10.60732/d8a6d50c. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Li (100.0%)
Number of Configurations	29
Number of Atoms	1,320
Links	https://github.com/materialsvirtuallab/mlearn https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name	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_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 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_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.
Configuration Sets by ID	CS_qp29tifgfmna_0 CS_hhcryxweg59x_0 CS_r96lwbtx0uul_0 CS_qfd98joxt7qm_0
Calculated Properties	PO_1180862845410269007064997 PO_1212948897391788952532377 PO_1216864362667795382999186 PO_1229432766074505418810520 PO_1286232063107218212746386 PO_1319035545287623568599157 PO_1596750457118931726821332 PO_2412472234856748396388859 PO_2827937272171224550559446 PO_2868829494369930988622688 PO_3220474972404769445344258 PO_3498623841255492780410454 PO_3784348017871226524950727 PO_5185879287037747380405520 PO_5511073803865292096145893 PO_5604460030687065417966912 PO_5865002976879820067167644 PO_5941424865336121459495961 PO_6401585998518528107423084 PO_6675891209964581983178793 PO_6826478291507118210646242 PO_7838507232970577421180233 PO_8268282423304893504306762 PO_8348200382012793376761715 PO_8685449793500248361287421 PO_9398993819374094250838670 PO_9555734675429808081630802 PO_9587206624519893261122989 PO_9644474147701369151813788
ColabFit ID	DS_jf20mvwao5xi_0
Files	colabfitspec.json

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