Dataset

UNEP_v1_2023_test


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Name UNEP_v1_2023_test
Extended ID UNEP-v1_2023__Song-Zhao-Liu-Wang-Lindgren-Wang-Chen-Xu-Liang-Ying-Xu-Zhao-Shi-Wang-Lyu-Zeng-Liang-Dong-Sun-Chen-Zhang-Guo-Qian-Sun-Erhart-Ala-Nissila-Su-Fan__DS_jyklsju4h580_0
Description The test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Authors Keke Song
Rui Zhao
Jiahui Liu
Yanzhou Wang
Eric Lindgren
Yong Wang
Shunda Chen
Ke Xu
Ting Liang
Penghua Ying
Nan Xu
Zhiqiang Zhao
Jiuyang Shi
Junjie Wang
Shuang Lyu
Zezhu Zeng
Shirong Liang
Haikuan Dong
Ligang Sun
Yue Chen
Zhuhua Zhang
Wanlin Guo
Ping Qian
Jian Sun
Paul Erhart
Tapio Ala-Nissila
Yanjing Su
Zheyong Fan
DOI None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

Cite as: Song, K., Zhao, R., Liu, J., Wang, Y., Lindgren, E., Wang, Y., Chen, S., Xu, K., Liang, T., Ying, P., Xu, N., Zhao, Z., Shi, J., Wang, J., Lyu, S., Zeng, Z., Liang, S., Dong, H., Sun, L., Chen, Y., Zhang, Z., Guo, W., Qian, P., Sun, J., Erhart, P., Ala-Nissila, T., Su, Y., and Fan, Z. "UNEP v1 2023 test." ColabFit, 2023. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ag (0.95%)
Al (7.91%)
Au (3.86%)
Cr (2.73%)
Cu (18.18%)
Mg (0.87%)
Mo (7.91%)
Ni (7.21%)
Pb (0.03%)
Pd (7.3%)
Pt (4.36%)
Ta (8.61%)
Ti (6.54%)
V (8.16%)
W (7.36%)
Zr (8.04%)
Number of Configurations 4,411
Number of Atoms 318,910
Links https://zenodo.org/doi/10.5281/zenodo.10081676
https://doi.org/10.48550/arXiv.2311.04732
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_jyklsju4h580_0
Files colabfitspec.json

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