Dataset

SAIT_semiconductors_ACS_2023_HfO_raw


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Name :
SAIT_semiconductors_ACS_2023_HfO_raw
Extended ID :
SAIT_semiconductors_ACS_2023_HfO_raw__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_ekrypue10aay_0
ColabFit ID :
DS_ekrypue10aay_0
Files :
colabfitspec.json
Description :
Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32 Hf and 64 O atoms within the unit cells of the HfO2 crystals) configuration sets. 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 :
10.60732/186c10bf https://commons.datacite.org/doi.org/10.60732/186c10bf https://doi.datacite.org/dois/10.60732%2F186c10bf https://doi.org/10.60732/186c10bf 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 raw." ColabFit, 2024. https://doi.org/10.60732/186c10bf.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
191,973
Num. Atoms :
18,429,408
Downloads :
71
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Hf (33.33%) O (66.67%)
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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