Name: mlearn Ni test
License: BSD-3-Clause

Dataset

mlearn_Ni_test

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Download Dataset Parquet Files 149.7 KB

Download Dataset XYZ Files 88.0 KB

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Species content of dataset

Name :

mlearn_Ni_test

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

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 Ni configurations

DOI :

https://doi.org/10.60732/ef83b761 https://commons.datacite.org/doi.org/10.60732/ef83b761

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 Ni test." ColabFit, 2023. https://doi.org/10.60732/ef83b761.

ColabFit ID :

DS_zjkz9664bapl_0

Extended ID :

mlearn_Ni_test__Zuo-Chen-Li-Deng-Chen-Behler-Csanyi-Shapeev-Thompson-Wood-Ong__DS_zjkz9664bapl_0

Date Added :

2023-07-18

License :

BSD-3-Clause

Downloads :

Num. Configurations :

Num. Atoms :

3,158

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ni (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1021/acs.jpca.9b08723

Data Source Link :

https://github.com/materialsvirtuallab/mlearn

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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