Dataset

UNEP-v1_2023



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Name UNEP-v1_2023
Extended ID UNEP-v1_2023_SongZhaoLiuWangLindgrenWangChenXuLiangYingXuZhaoShiWangLyuZengLiangDongSunChenZhangGuoQianSunErhartAla-NissilaSuFan__DS_14h4rvviya0k_0
Description This dataset contains training data for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD. Included are 16 separate configuration sets for individual elemental metals, as well as their 120 unique pairs.
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
Elements Al (6.72%)
Mo (5.89%)
Ni (6.44%)
Pt (6.28%)
W (6.27%)
Mg (6.08%)
Cr (5.83%)
Zr (6.21%)
Ag (6.39%)
Ta (6.29%)
V (6.06%)
Au (6.44%)
Cu (6.31%)
Pb (5.98%)
Pd (6.37%)
Ti (6.45%)
Number of Data Objects 71,303
Number of Configurations 71,539
Number of Atoms 5,162,789
Links https://doi.org/10.48550/arXiv.2311.04732
https://zenodo.org/doi/10.5281/zenodo.10081676
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_14h4rvviya0k_0
Files colabfitspec.json

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