Name: mlearn Li test
License: CC0-1.0

Dataset

mlearn_Li_test

Name	mlearn_Li_test
Extended ID	mlearn_Li_test_ZuoChenLiDengChenBehlerCsanyiShapeevThompsonWoodOng__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.
Elements	Li (100.0%)
Number of Data Objects	29
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_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_qfd98joxt7qm_0 CS_qp29tifgfmna_0 CS_r96lwbtx0uul_0 CS_hhcryxweg59x_0
Data Objects	DO_651833279118172619 DO_2094078511230305075 DO_2201475014547529370 DO_1296538617004052056 DO_96517362175904861 DO_137575794016620364 DO_1721662326890939767 DO_1573376258704002132 DO_1722167550943259380 DO_464496948948745351 DO_1873072971026786364 DO_2257146934279241153 DO_1010106940617656688 DO_106884780925566277 DO_811183730211444500 DO_617839111128531449 DO_147659618944047419 DO_317092779201437787 DO_1696401618998359576 DO_1217537651159026962 DO_1681038573542199361 DO_1462057334988428307 DO_527780688780437487 DO_752226811546601011 DO_1025313251775516904 DO_736348048448657561 DO_765819427816659820 DO_718459695771818273 DO_1578383438657349501
ColabFit ID	DS_jf20mvwao5xi_0
Files	colabfitspec.json

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