Name: mlearn Si test
License: CC0-1.0

Dataset

mlearn_Si_test

Name	mlearn_Si_test
Extended ID	mlearn_Si_test_ZuoChenLiDengChenBehlerCsanyiShapeevThompsonWoodOng__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.
Elements	Si (100.0%)
Number of Data Objects	25
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
Data Objects	DO_711469815561532238 DO_1725877722200131847 DO_1222774961485913163 DO_1001741977543795426 DO_1621344487348659627 DO_205663689970526855 DO_706081805700600741 DO_1485977207056999673 DO_1790041000144512438 DO_1518482795172878908 DO_1274991376641394454 DO_1159961666875801846 DO_1843018546965636610 DO_1288940955751172374 DO_1731846821292069732 DO_617517663643125744 DO_380012372441345082 DO_532148828271912999 DO_466469065372870427 DO_2136602309650184673 DO_465942051659675452 DO_1297756902476852694 DO_985832589433308366 DO_2089182622973292788 DO_2114914398010428021
ColabFit ID	DS_lvjng6g41bwy_0
Files	colabfitspec.json

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