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_imylry14bk4x_0
CS_tawj81xm8fqs_0
CS_68dwc8o7i563_0
CS_zzfi9fg3c8qx_0
CS_eg1s591n1b5w_0
Calculated Properties
ColabFit ID DS_piuigd7monq9_0
Files colabfitspec.json

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