Name: mlearn Mo test
License: CC0-1.0

Dataset

mlearn_Mo_test

Name	mlearn_Mo_test
Extended ID	mlearn_Mo_test__Zuo-Chen-Li-Deng-Chen-Behler-Csányi-Shapeev-Thompson-Wood-Ong__DS_l0b6iq3no012_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 Mo 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	10.60732/3db3283a https://commons.datacite.org/doi.org/10.60732/3db3283a https://doi.datacite.org/dois/10.60732%2F3db3283a https://doi.org/10.60732/3db3283a 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 Mo test." ColabFit, 2023. https://doi.org/10.60732/3db3283a. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Mo (100.0%)
Number of Configurations	23
Number of Atoms	1,189
Links	https://github.com/materialsvirtuallab/mlearn https://doi.org/10.1021/acs.jpca.9b08723
Configuration Sets by Name	Mo_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. Mo_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. Mo_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. Mo_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_96c00lzp27p4_0 CS_eu7xx8t2n1dz_0 CS_e0fri5iwc9z5_0 CS_3eijt994rpyn_0
Calculated Properties	PO_1134954670682051026046065 PO_1554630852841974040691692 PO_1207481076075911669071326 PO_2364028314866191627586609 PO_7401496292458520781587711 PO_1252468980376366088522479 PO_5172468789228729344138361 PO_7876405664301964345266537 PO_7074872104585538145314737 PO_6359268762099350115635301 PO_4049222986431927461101659 PO_9453084887378819041316541 PO_1155757266529476781057925 PO_1274762243843630062283639 PO_8850171462140136040643813 PO_4931526131476592507695616 PO_9064824159720340280088822 PO_6553618700198036267540955 PO_2730216730235405318482778 PO_9502234675132781696993360 PO_1292606929247231683549850 PO_2206933539968759236828202 PO_4654144830308329368419924
ColabFit ID	DS_l0b6iq3no012_0
Files	colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.