Dataset

HME21_train



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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
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/10.1038/s41467-022-30687-9
https://doi.org/10.6084/m9.figshare.19658538.v2
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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