Name: mlearn Si test
License: CC0-1.0

Dataset

mlearn_Si_test

Name	mlearn_Si_test
Extended ID	mlearn_Si_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_lvjng6g41bwy_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 Si 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/e16c3975 https://commons.datacite.org/doi.org/10.60732/e16c3975 https://doi.datacite.org/dois/10.60732%2Fe16c3975 https://doi.org/10.60732/e16c3975 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 Si test." ColabFit, 2023. https://doi.org/10.60732/e16c3975. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Si (100.0%)
Number of Configurations	25
Number of Atoms	1,525
Links	https://github.com/materialsvirtuallab/mlearn https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name	Si_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. Si_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. Si_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. Si_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_5u474yzj0pus_0 CS_wzpr5yc4mo4s_0 CS_xfn4z4t2c54a_0 CS_tapq4lfbwm0a_0
Calculated Properties	PO_3170966900815426838131265 PO_8070264346700614709256117 PO_8622744039481647590104276 PO_1242656882393088197395458 PO_1099728671928804397554205 PO_8167573984752734914017826 PO_1268688638382771328638601 PO_1281076289310488824988780 PO_7516685467011899266152598 PO_4909571485334763100134657 PO_1084253385540901082196261 PO_4760905659223846609459636 PO_2135914677277217800812995 PO_9623677327710206656443921 PO_1031119037992871063406778 PO_5187409947711384501324876 PO_1289154176443992593941225 PO_6186364052190349307365518 PO_1178699687417148131247724 PO_2871021130069998130005838 PO_2421292976103726138553895 PO_1109163887933277381434480 PO_9993421154924184933517847 PO_1085539434790252723147007 PO_4060065749441803190239738
ColabFit ID	DS_lvjng6g41bwy_0
Files	colabfitspec.json

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