deep-md

Software Description:

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems.

Software Home Page: deep-md

Software Documentation:

To run this software in a Linux environment on LCC,
run the command(s):

#To load module for CPU code
module load ccs/conda/deep-md-cpu

#To load module for GPU code
module load ccs/conda/deep-md-gpu

#To unload module per version
conda deactivate