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_0ldlt7uqds8t_0 CS_53emx45f5cly_0 CS_tu9xeemtckl3_0 |
| Calculated Properties | |
| ColabFit ID | DS_ekrypue10aay_0 |
| Files | colabfitspec.json |
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