gpwolfe
commented
9 months ago Staged for ingestion after next database update
Closed jvita closed 8 months ago
gpwolfe
commented
9 months ago Staged for ingestion after next database update
gpwolfe
commented
8 months ago new database now live
Name
Josh Vita
Email
vita1@llnl.gov
Dataset name
UNEP-v1_2023
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
Links
Dataset 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.
File details
ExtendedXYZ
Method
DFT-PBE
Method (other)
energy cutoff: 600 eV kpoint: gamma-centered, 0.2/Angstrom
Software
VASP
Software (other)
No response
Software version(s)
No response
Additional details
No response
Property types
energy atomic forces virials
Other/additional property
No response
Property details
energy: eV atomic forces: eV/A virials: kbar
Elements
No response
Number of Configurations
~71K
Naming convention
file name = individual element / element pair
Configuration sets
By element/pair
Configuration labels
No response
Distribution license
No response
Permissions