Dataset
SAIT_semiconductors_ACS_2023_SiN_raw
Species content of dataset
| Name | SAIT_semiconductors_ACS_2023_SiN_raw |
|---|---|
| Extended ID | SAIT_semiconductors_ACS_2023_SiN_raw__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_piuigd7monq9_0 |
| Description | Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configuration sets. 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/ef14d3da
https://commons.datacite.org/doi.org/10.60732/ef14d3da https://doi.datacite.org/dois/10.60732%2Fef14d3da https://doi.org/10.60732/ef14d3da 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 raw." ColabFit, 2024. https://doi.org/10.60732/ef14d3da. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
N (51.08%)
Si (48.92%) |
| Number of Configurations | 88,111 |
| Number of Atoms | 5,201,559 |
| Publication Link | https://openreview.net/forum?id=hr9Bd1A9Un |
| Data Source Link | https://github.com/SAITPublic/MLFF-Framework |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_piuigd7monq9_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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