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deepmd-kit

Description

ngc-deepmd-kit website

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.

Environment Modules

Run module spider ngc-deepmd-kit to find out what environment modules are available for this application.

Environment Variables

  • HPC_DEEPMD_DIR - installation directory

Categories

Molecular Dynamics and Machine learning