Name: SAIT semiconductors ACS 2023 SiN out-of-domain
License: CC-BY-4.0

Dataset

SAIT_semiconductors_ACS_2023_SiN_out-of-domain

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Species content of dataset

Name :

SAIT_semiconductors_ACS_2023_SiN_out-of-domain

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim

Description :

Out-of-domain 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.

DOI :

https://doi.org/10.60732/c2179a59 https://commons.datacite.org/doi.org/10.60732/c2179a59

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 out-of-domain." ColabFit, 2024. https://doi.org/10.60732/c2179a59.

ColabFit ID :

DS_mo7yelvudt4k_0

Extended ID :

SAIT_semiconductors_ACS_2023_SiN_out-of-domain__Kim-Na-Kim-Cho-Kang-Lee-Choi-Kim-Lee-Kim__DS_mo7yelvudt4k_0

Date Added :

2024-01-10

License :

CC-BY-4.0

Downloads :

Num. Configurations :

1,234

Num. Atoms :

129,570

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

N (57.14%) Si (42.86%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://openreview.net/forum?id=hr9Bd1A9Un

Data Source Link :

https://github.com/SAITPublic/MLFF-Framework

Spec File :

colabfitspec.json

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