Dataset
SAIT_semiconductors_ACS_2023_SiN_out-of-domain
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| Name | SAIT_semiconductors_ACS_2023_SiN_out-of-domain |
|---|---|
| Extended ID | SAIT_semiconductors_ACS_2023_SiN_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_mo7yelvudt4k_0 |
| Description | Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N 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/c2179a59
https://commons.datacite.org/doi.org/10.60732/c2179a59 https://doi.datacite.org/dois/10.60732%2Fc2179a59 https://doi.org/10.60732/c2179a59 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 SiN out-of-domain." ColabFit, 2024. https://doi.org/10.60732/c2179a59. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
N (57.14%) Si (42.86%) |
| Number of Configurations | 1,235 |
| Number of Atoms | 129,675 |
| 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_mo7yelvudt4k_0 |
| Files | colabfitspec.json |
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