Dataset

UNEP_v1_2023_test


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Download Dataset Parquet Files 14.9 MB
Download Dataset XYZ Files 11.9 MB
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Species content of dataset


Name :
UNEP_v1_2023_test
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
Description :
The test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
DOI :
https://doi.org/10.60732/b459b5f2 https://commons.datacite.org/doi.org/10.60732/b459b5f2
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/10.60732/b459b5f2.
ColabFit ID :
DS_jyklsju4h580_0
Extended ID :
UNEP_v1_2023_test__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
Date Added :
2023-11-13
License :
CC-BY-4.0
Downloads :
42
Num. Configurations :
4,411
Num. Atoms :
318,910
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%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41467-024-54554-x
Data Source Link :
https://zenodo.org/doi/10.5281/zenodo.10081676
Other Links :
https://doi.org/10.48550/arXiv.2311.04732
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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