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
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Hf (33.33%)
O (66.67%)
Number of Configurations 192,000
Number of Atoms 18,431,808
Links https://github.com/SAITPublic/MLFF-Framework
https://openreview.net/forum?id=hr9Bd1A9Un
Configuration Sets by Name SAIT_semiconductors_ACS_2023_HfO_raw_crystal — Configurations of HfO crystal structures from the raw data for the SAIT_semiconductors_ACS_2023_HfO dataset.
SAIT_semiconductors_ACS_2023_HfO_raw_OOD — Configurations of HfO out-of-domain structures from the raw data for the SAIT_semiconductors_ACS_2023_HfO dataset.
SAIT_semiconductors_ACS_2023_HfO_raw_random — Configurations of random HfO structures from the raw data for the SAIT_semiconductors_ACS_2023_HfO dataset, generated by randomly distributing 32 Hf and 64 O atoms within the unit cells of the HfO2 crystals) configuration sets.
Configuration Sets by ID CS_tu9xeemtckl3_0
CS_0ldlt7uqds8t_0
CS_53emx45f5cly_0
Calculated Properties
ColabFit ID DS_ekrypue10aay_0
Files colabfitspec.json

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