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