Dataset

HME21_train


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Name :
HME21_train
Extended ID :
HME21_train__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_jhfis7syauhm_0
ColabFit ID :
DS_jhfis7syauhm_0
Files :
colabfitspec.json
Description :
The training 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.
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
DOI :
10.60732/845cc1b5 https://commons.datacite.org/doi.org/10.60732/845cc1b5 https://doi.datacite.org/dois/10.60732%2F845cc1b5 https://doi.org/10.60732/845cc1b5 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 train." ColabFit, 2023. https://doi.org/10.60732/845cc1b5.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
19,954
Num. Atoms :
554,986
Downloads :
23
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (3.04%) Al (2.54%) Au (2.4%) Ba (2.44%) C (2.34%) Ca (2.62%) Cl (2.52%) Co (2.95%) Cr (2.65%) Cu (2.75%) F (2.26%) Fe (4.36%) H (2.28%) In (2.19%) Ir (2.49%) K (2.36%) Li (2.3%) Mg (2.59%) Mn (2.82%) Mo (2.95%) N (2.6%) Na (2.33%) Ni (2.82%) O (4.97%) P (2.52%) Pb (2.46%) Pd (2.85%) Pt (2.44%) Rh (2.94%) Ru (2.94%) S (2.26%) Sc (2.91%) Si (2.3%) Sn (2.36%) Ti (2.81%) V (2.88%) Zn (2.71%)
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
Configuration Sets by Name :
Configuration Sets by ID :
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