Dataset
SAIT_semiconductors_ACS_2023_HfO_out-of-domain
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| Name | SAIT_semiconductors_ACS_2023_HfO_out-of-domain |
|---|---|
| Extended ID | SAIT_semiconductors_ACS_2023_HfO_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_dixgsms1jm98_0 |
| Description | Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets. SAIT semiconductors datasets comprise two rich datasets for the important semiconductor thin film materials silicon nitride (SiN) and hafnium oxide (HfO), gathered for the development of MLFFs. DFT simulations were conducted under various conditions that include differing initial structures, stoichiometry, temperature, strain, and defects. |
| Authors |
Geonu Kim Byunggook Na Gunhee Kim Hyuntae Cho Seung-Jin Kang Hee Sun Lee Saerom Choi Heejae Kim Seungwon Lee Yongdeok Kim |
| DOI |
10.60732/83a90e9c
https://commons.datacite.org/doi.org/10.60732/83a90e9c https://doi.datacite.org/dois/10.60732%2F83a90e9c https://doi.org/10.60732/83a90e9c Cite as: Kim, G., Na, B., Kim, G., Cho, H., Kang, S., Lee, H. S., Choi, S., Kim, H., Lee, S., and Kim, Y. "SAIT semiconductors ACS 2023 HfO out-of-domain." ColabFit, 2024. https://doi.org/10.60732/83a90e9c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Hf (33.33%) O (66.67%) |
| Number of Configurations | 6,996 |
| Number of Atoms | 671,616 |
| Links |
https://github.com/SAITPublic/MLFF-Framework https://openreview.net/forum?id=hr9Bd1A9Un |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_dixgsms1jm98_0 |
| Files | colabfitspec.json |
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