Dataset
HME21_validation
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| Name | HME21_validation |
|---|---|
| Extended ID | HME21_validation__Takamoto-Shinagawa-Motoki-Nakago-Li-Kurata-Watanabe-Yayama-Iriguchi-Asano-Onodera-Ishii-Kudo-Ono-Sawada-Ishitani-Ong-Yamaguchi-Kataoka-Hayashi-Charoenphakdee-Ibuka__DS_vf8hkwxhibio_0 |
| Description | The validation 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 |
10.60732/5bc5a5cc
https://commons.datacite.org/doi.org/10.60732/5bc5a5cc https://doi.datacite.org/dois/10.60732%2F5bc5a5cc https://doi.org/10.60732/5bc5a5cc 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 validation." ColabFit, 2023. https://doi.org/10.60732/5bc5a5cc. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (2.63%) Al (2.34%) Au (3.15%) Ba (2.78%) C (2.25%) Ca (2.99%) Cl (2.43%) Co (2.31%) Cr (2.31%) Cu (2.55%) F (2.34%) Fe (4.56%) H (2.09%) In (2.74%) Ir (2.29%) K (2.17%) Li (2.38%) Mg (2.52%) Mn (2.86%) Mo (3.21%) N (2.12%) Na (2.39%) Ni (2.93%) O (5.21%) P (2.25%) Pb (2.87%) Pd (2.82%) Pt (1.94%) Rh (2.69%) Ru (2.51%) S (2.77%) Sc (2.87%) Si (2.61%) Sn (2.41%) Ti (2.89%) V (3.09%) Zn (2.75%) |
| Number of Configurations | 2,498 |
| Number of Atoms | 69,420 |
| 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) |
| Calculated Properties | |
| ColabFit ID | DS_vf8hkwxhibio_0 |
| Files | colabfitspec.json |
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