Dataset for UNEP-v1
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下载链接：
https://zenodo.org/record/10081676
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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/)
INCAR: Input file of VASP for single-point DFT calculations
nep.in: Input file of GPUMD for NEP training
UNEP-v1-main.txt: The main UNEP-v1 model used in the paper
ensemble-nep-models.zip: The ensemble of eight UNEP-v1 models
trainset.zip: Training data
1-component: all the 1-component training data in extended XYZ format
2-component: all the 2-component training data in extended XYZ format
combined-train-xyz: all the training data in a single extended XYZ file
testset.zip: Test data for Fig 2 and Figs. S1-S17
创建时间：
2024-06-09
