Dataset
HME21_train
Download Dataset XYZ file
| Name | HME21_train |
|---|---|
| Extended ID | HME21_train_TakamotoShinagawaMotokiNakagoLiKurataWatanabeYayamaIriguchiAsanoOnoderaIshiiKudoOnoSawadaIshitaniOngYamaguchiKataokaHayashiCharoenphakdeeIbuka__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. |
| Elements |
Pb (2.46%) Ba (2.44%) Co (2.95%) Cr (2.65%) Cu (2.75%) Mg (2.59%) Mn (2.82%) Mo (2.95%) Ni (2.82%) O (4.96%) S (2.26%) Sc (2.91%) Si (2.31%) V (2.88%) Zn (2.71%) Fe (4.36%) Ir (2.49%) Li (2.3%) P (2.52%) Pt (2.44%) Ru (2.94%) Sn (2.36%) Ca (2.62%) F (2.26%) Au (2.4%) Cl (2.52%) H (2.28%) Ag (3.04%) C (2.34%) In (2.19%) K (2.36%) N (2.6%) Pd (2.85%) Rh (2.94%) Na (2.33%) Ti (2.81%) Al (2.54%) |
| Number of Data Objects | 19,956 |
| Number of Configurations | 19,956 |
| Number of Atoms | 555,050 |
| Links |
https://doi.org/10.6084/m9.figshare.19658538.v2 https://doi.org/10.1038/s41467-022-30687-9 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_jhfis7syauhm_0 |
| Files | colabfitspec.json |
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