Dataset
SAIT_semiconductors_ACS_2023_SiN_raw
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| 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 | 88,163 |
| Number of Atoms | 5,204,822 |
| Links |
https://github.com/SAITPublic/MLFF-Framework https://openreview.net/forum?id=hr9Bd1A9Un |
| Configuration Sets by Name |
SAIT_semiconductors_ACS_2023_SiN_N — Configurations of N (without Si) from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset. SAIT_semiconductors_ACS_2023_SiN_Si — Configurations of Si (without N) from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset SAIT_semiconductors_ACS_2023_SiN_SiN — Configurations of SiN from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset. SAIT_semiconductors_ACS_2023_SiN_raw_OOD_melt — Configurations of SiN from the melt portion of the out-of-domain structures simulation from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset. SAIT_semiconductors_ACS_2023_SiN_raw_OOD_quench — Configurations of SiN from the quench portion of the out-of-domain structures simulation from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset. SAIT_semiconductors_ACS_2023_SiN_raw_OOD_relax — Configurations of SiN from the relax portion of the out-of-domain structures simulation from the raw data for the SAIT_semiconductors_ACS_2023_SiN dataset. |
| Configuration Sets by ID |
CS_3wjmbge3gimd_0 CS_68dwc8o7i563_0 CS_eg1s591n1b5w_0 CS_imylry14bk4x_0 CS_tawj81xm8fqs_0 CS_zzfi9fg3c8qx_0 |
| Calculated Properties | |
| ColabFit ID | DS_piuigd7monq9_0 |
| Files | colabfitspec.json |
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