Dataset

SAIT_semiconductors_ACS_2023_SiN_validation


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Name :
SAIT_semiconductors_ACS_2023_SiN_validation
Extended ID :
SAIT_semiconductors_ACS_2023_SiN_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_5piytwom0j25_0
ColabFit ID :
DS_5piytwom0j25_0
Files :
colabfitspec.json
Description :
Validation 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 :
10.60732/1eaf36bf https://commons.datacite.org/doi.org/10.60732/1eaf36bf https://doi.datacite.org/dois/10.60732%2F1eaf36bf https://doi.org/10.60732/1eaf36bf 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 validation." ColabFit, 2024. https://doi.org/10.60732/1eaf36bf.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,822
Num. Atoms :
159,951
Downloads :
47
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
N (50.6%) Si (49.4%)
Methods :
DFT-PBE
Software :
VASP
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 :
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