Name: mlearn Li test
License: CC0-1.0

Dataset

mlearn_Li_test

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_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
Calculated Properties	PO_9593739589989214108240242 PO_4737500075066029731470531 PO_4713150131304980607767777 PO_1521157244369890438590452 PO_6385150757543358535232193 PO_3702910370886132457160615 PO_3954533043734997163876848 PO_1036797394924663527315852 PO_3973057127550914801556123 PO_2601855705092638032971865 PO_1326368293351276844546087 PO_4654473311552200067982085 PO_2482541037877722833961471 PO_6188655272144011195683754 PO_4814327528896307034437415 PO_1005743398368276388589903 PO_8558497278477292970590133 PO_8748097874965813559868329 PO_6126672567703796594573282 PO_9313264442835117408952765 PO_1066337064849361250025617 PO_3525479016514168073077689 PO_6098852064326361783711411 PO_5098776139837811689251633 PO_3085712372679618858958765 PO_6124069374429344023754757 PO_1781335040110932070632092 PO_1327508987787572826829419 PO_7656807045976499605725010
ColabFit ID	DS_jf20mvwao5xi_0
Files	colabfitspec.json

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