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_j2c5agt6p62g_0 CS_rzyqs8yn651f_0 |
| Calculated Properties | |
| ColabFit ID | DS_aaocsvp2x40m_0 |
| Files | colabfitspec.json |
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