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
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ti (100.0%)
Number of Configurations 7,378
Number of Atoms 143,856
Links https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ti
https://doi.org/10.1038/s41524-021-00661-y
Configuration Sets by Name Ti_NPJCM_2021_initialization — Configurations from initialization step of DP model for Ti_NPJCM_2021 dataset
Ti_NPJCM_2021_DP_GEN — Configurations from DeePMD DPGEN training step for Ti_NPJCM_2021 dataset
Ti_NPJCM_2021_specialization — Configurations from specialization step for Ti_NPJCM_2021 dataset, where application-specific structures are created, such as configurations sheared along the gamma-line.
Configuration Sets by ID CS_1mkdn3cbkogh_0
CS_rzyqs8yn651f_0
CS_j2c5agt6p62g_0
Calculated Properties
ColabFit ID DS_aaocsvp2x40m_0
Files colabfitspec.json

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