Dataset

Ti_NPJCM_2021


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Name :
Ti_NPJCM_2021
Extended ID :
Ti_NPJCM_2021__Wen-Wang-Zhu-Zhang-Wang-Srolovitz-Wu__DS_aaocsvp2x40m_0
ColabFit ID :
DS_aaocsvp2x40m_0
Files :
colabfitspec.json
Description :
Approximately 7,400 configurations of titanium used for training a deep potential using the DeePMD-kit molecular dynamics package and DP-GEN training scheme.
Authors :
Tongqi Wen, Rui Wang, Lingyu Zhu, Linfeng Zhang, Han Wang, David J. Srolovitz, Zhaoxuan Wu
DOI :
10.60732/85e47ff3 https://commons.datacite.org/doi.org/10.60732/85e47ff3 https://doi.datacite.org/dois/10.60732%2F85e47ff3 https://doi.org/10.60732/85e47ff3 Cite as: Wen, T., Wang, R., Zhu, L., Zhang, L., Wang, H., Srolovitz, D. J., and Wu, Z. "Ti NPJCM 2021." ColabFit, 2023. https://doi.org/10.60732/85e47ff3.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
7,376
Num. Atoms :
143,792
Downloads :
26
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ti (100.0%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-021-00661-y
Data Source Link :
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ti
Configuration Sets by Name :
Configuration Sets by ID :
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