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1. data_tools data_tools Public

   Python 1

2. How-to-construct-a-NEP-potential How-to-construct-a-NEP-potential Public

   The purpose of this guideline is to construct a neuroevolution potential (NEP) to perform molecular dynamics

   Python 1 1

3. modified_dynaphopy modified_dynaphopy Public

   Numba package is introduced to accelerate the projection of velocity onto eigenvector

   Python 1

4. A_process_to_perform_BTE_thermal_conductivity_calculations A_process_to_perform_BTE_thermal_conductivity_calculations Public

   This is an exploration for first-principle-based thermal conductivity calculations based on atomic simulation environment (ase). The process calls vasp to obtain interatomic interactions and phono3…

   Python 2