Dataset for UNEP-v1
收藏Zenodo2023-11-08 更新2026-05-26 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.10081677
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资源简介：
Dataset for the paper: General-purpose machine-learned potential for 16 elemental metals and their alloys
UNEP-v1 = version 1 of Unified NeuroEvolution Potential as implemented in GPUMD (https://gpumd.org/)
Full training data:
1-component.zip: all the 1-component training data in extended XYZ format
2-component.zip: all the 2-component training data in extended XYZ format
Trained models that can be used out of the box:
UNEP-v1-model-without-ZBL.txt: The NEP model without adding ZBL
UNEP-v1-model-with-ZBL.txt: The NEP model with ZBL
Sample input files:
nep.in: Input file of GPUMD for NEP training
INCAR: Input file of VASP for single-point DFT calculations
提供机构：
Zenodo创建时间：
2023-11-08
