colabfit/SAIT_semiconductors_ACS_2023_HfO_raw
Cite this dataset 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 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_ekrypue10aay_0 Visit the ColabFit Exchange to search additional datasets… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/SAIT_semiconductors_ACS_2023_HfO_raw.
<details><summary>Cite this dataset </summary>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</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSekrypue10aay0
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Dataset Name
SAIT semiconductors ACS 2023 HfO raw
Description
Structures from the SAITsemiconductorsACS2023HfO 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.
Dataset authors
Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, Seung-Jin Kang, Hee Sun Lee, Saerom Choi, Heejae Kim, Seungwon Lee, Yongdeok Kim
Publication
https://openreview.net/forum?id=hr9Bd1A9Un
Original data link
https://github.com/SAITPublic/MLFF-Framework
License
CC-BY-4.0
Number of unique molecular configurations
191973
Number of atoms
18429408
Elements included
Hf, O
Properties included
energy, atomic forces, cauchy stress <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>