Dataset

HME21_test


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Name HME21_test
Extended ID HME21_TakamotoShinagawaMotokiNakagoLiKurataWatanabeYayamaIriguchiAsanoOnoderaIshiiKudoOnoSawadaIshitaniOngYamaguchiKataokaHayashiCharoenphakdeeIbuka__DS_6by90fc9cv54_0
Description The test set from HME21. HME21 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 Ba (2.34%)
Ca (2.47%)
Co (3.0%)
Cr (2.67%)
In (2.51%)
Ir (1.94%)
Mo (2.45%)
Na (2.2%)
Ni (2.74%)
Pb (2.64%)
Rh (2.92%)
Sc (2.89%)
Ti (3.3%)
V (2.87%)
Ag (3.26%)
Cu (2.23%)
F (2.59%)
Mg (2.21%)
Mn (2.9%)
N (2.4%)
Pt (2.28%)
Ru (3.56%)
S (1.8%)
Sn (2.59%)
C (2.48%)
O (5.68%)
Al (2.37%)
Au (2.35%)
H (1.81%)
K (2.3%)
Pd (2.45%)
Si (2.61%)
Zn (3.47%)
Fe (4.06%)
P (2.85%)
Cl (2.32%)
Li (2.49%)
Number of Data Objects 2,495
Number of Configurations 2,495
Number of Atoms 69,572
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
ColabFit ID DS_6by90fc9cv54_0
Files colabfitspec.json

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