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/)

• 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