Dataset

HME21_test


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Species content of dataset


Name :
HME21_test
Authors :
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Description :
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
DOI :
https://doi.org/10.60732/bddeac8f https://commons.datacite.org/doi.org/10.60732/bddeac8f
Cite As :
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. "HME21 test." ColabFit, 2023. https://doi.org/10.60732/bddeac8f.
ColabFit ID :
DS_cpgyq72fs7uk_0
Extended ID :
HME21_test__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_cpgyq72fs7uk_0
Date Added :
2023-10-26
License :
CC-BY-4.0
Downloads :
28
Num. Configurations :
2,495
Num. Atoms :
69,572
Calculated Property Types :
atomic_forces energy
Elements :
Ag (3.26%) Al (2.37%) Au (2.35%) Ba (2.34%) C (2.48%) Ca (2.47%) Cl (2.32%) Co (3.0%) Cr (2.67%) Cu (2.23%) F (2.59%) Fe (4.06%) H (1.81%) In (2.51%) Ir (1.94%) K (2.3%) Li (2.49%) Mg (2.21%) Mn (2.9%) Mo (2.45%) N (2.4%) Na (2.2%) Ni (2.74%) O (5.68%) P (2.85%) Pb (2.64%) Pd (2.45%) Pt (2.28%) Rh (2.92%) Ru (3.56%) S (1.8%) Sc (2.89%) Si (2.61%) Sn (2.59%) Ti (3.3%) V (2.87%) Zn (3.47%)
Methods :
DFT-PBE
Software :
VASP 5.4.4
Publication Link :
https://doi.org/10.1038/s41467-022-30687-9
Data Source Link :
https://doi.org/10.6084/m9.figshare.19658538.v2
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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HME21_train
HME21_validation

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