Dataset

UNEP_v1_2023_train


Download Original Data Files 360.7 MB
Download Dataset Parquet Files 245.5 MB
Download Dataset XYZ Files 182.1 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
UNEP_v1_2023_train
Extended ID :
UNEP_v1_2023_train__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_14h4rvviya0k_0
ColabFit ID :
DS_14h4rvviya0k_0
Files :
colabfitspec.json
Description :
The training 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 :
10.60732/23c88dd7 https://commons.datacite.org/doi.org/10.60732/23c88dd7 https://doi.datacite.org/dois/10.60732%2F23c88dd7 https://doi.org/10.60732/23c88dd7 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 train." ColabFit, 2023. https://doi.org/10.60732/23c88dd7.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
104,799
Num. Atoms :
6,840,534
Downloads :
44
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (6.45%) Al (7.1%) Au (6.28%) Cr (5.99%) Cu (6.37%) Mg (5.9%) Mo (5.52%) Ni (6.11%) Pb (5.9%) Pd (6.16%) Pt (6.14%) Ta (6.2%) Ti (6.74%) V (6.06%) W (6.38%) Zr (6.71%)
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
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.