Dataset for UNEP-v1

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