Dataset

SAIT_semiconductors_ACS_2023_HfO_validation


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Name SAIT_semiconductors_ACS_2023_HfO_validation
Extended ID SAIT_semiconductors_ACS_2023_HfO_validation__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_89w2iq8fw7qi_0
Description Validation configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO 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/bde379de
https://commons.datacite.org/doi.org/10.60732/bde379de
https://doi.datacite.org/dois/10.60732%2Fbde379de
https://doi.org/10.60732/bde379de

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 HfO validation." ColabFit, 2024. https://doi.org/10.60732/bde379de.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Hf (33.33%)
O (66.67%)
Number of Configurations 3,510
Number of Atoms 336,960
Links https://github.com/SAITPublic/MLFF-Framework
https://openreview.net/forum?id=hr9Bd1A9Un
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_89w2iq8fw7qi_0
Files colabfitspec.json

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