Dataset

Ti_NPJCM_2021


Download Original Data Files 12.4 MB
Download Dataset Parquet Files 6.5 MB
Download Dataset XYZ Files 6.2 MB
Find on Hugging Face 🤗

Species content of dataset


Name :
Ti_NPJCM_2021
Authors :
Tongqi Wen, Rui Wang, Lingyu Zhu, Linfeng Zhang, Han Wang, David J. Srolovitz, Zhaoxuan Wu
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.
DOI :
https://doi.org/10.60732/85e47ff3 https://commons.datacite.org/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.
ColabFit ID :
DS_aaocsvp2x40m_0
Extended ID :
Ti_NPJCM_2021__Wen-Wang-Zhu-Zhang-Wang-Srolovitz-Wu__DS_aaocsvp2x40m_0
Date Added :
2023-06-30
License :
LGPL-3.0-only
Downloads :
45
Num. Configurations :
7,376
Num. Atoms :
143,792
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
Dataset viewer powered by Hugging Face
Report an issue with this dataset

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.