2. Requirements

NEP-kappa requires the following Python packages:

• python>=3.9

• numpy

• ase

• h5py

• matplotlib

• phonopy

• phono3py

• hiphive

• trainstation

• seekpath

• calorine

• phono3py

2.1. Addition

• a valid NEP model file is required for force calculations

• calculations should be run from the repository root directory