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|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.
Hee Sun Lee
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|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.
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