Name: mlearn Ge test
License: CC0-1.0

Dataset

mlearn_Ge_test

Name	mlearn_Ge_test
Extended ID	mlearn_Ge_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_pyrk84w3auvb_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 Ge 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	10.60732/1a1e4a52 https://commons.datacite.org/doi.org/10.60732/1a1e4a52 https://doi.datacite.org/dois/10.60732%2F1a1e4a52 https://doi.org/10.60732/1a1e4a52 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 Ge test." ColabFit, 2023. https://doi.org/10.60732/1a1e4a52. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ge (100.0%)
Number of Configurations	25
Number of Atoms	1,568
Links	https://github.com/materialsvirtuallab/mlearn https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name	Ge_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. Ge_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. Ge_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. Ge_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_u9cxub9qok4o_0 CS_bomeztb0say3_0 CS_x222ohwhxfxq_0 CS_llobfcs2bjt7_0
Calculated Properties	PO_8777226558528757154093634 PO_1266909104659348761950725 PO_1129052898339714448295269 PO_9925354602159650129646683 PO_7145751150426345781383226 PO_4766703065187421650600941 PO_1255132889969273370114914 PO_6441124691950589114331550 PO_1021246580964229769751915 PO_8832061610024933034630521 PO_1142914530945277231754921 PO_9680303526047388560949803 PO_3281400850417763876022445 PO_4458054346127828871760721 PO_7073626934252867569616327 PO_7763810226471235388202099 PO_1331722069664484763410005 PO_1256593069281249357308923 PO_6116878451874770140956485 PO_1173902541804483953598129 PO_1731882311279228898774034 PO_9481565997021478857538603 PO_7034421787770876857975157 PO_4500866317503398464344446 PO_1270384321966160925369089
ColabFit ID	DS_pyrk84w3auvb_0
Files	colabfitspec.json

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