Dataset
HME21_train
Species content of dataset
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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 |
| 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. |
| 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%) |
| Number of Configurations | 19,954 |
| Number of Atoms | 554,986 |
| 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 | |
| ColabFit ID | DS_jhfis7syauhm_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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