deepmd

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).

The top module (deepmd.__init__) should not import any third-party modules for performance.

Submodules

• deepmd.__main__
• deepmd.backend
• deepmd.calculator
• deepmd.common
• deepmd.dpmodel
• deepmd.driver
• deepmd.entrypoints
• deepmd.env
• deepmd.infer
• deepmd.jax
• deepmd.loggers
• deepmd.main
• deepmd.pt
• deepmd.tf
• deepmd.utils

Functions

DeepPotential(*args, **kwargs)

Factory function that forwards to DeepEval (for compatibility

Package Contents

deepmd.DeepPotential(*args, **kwargs)

Factory function that forwards to DeepEval (for compatibility and performance).

Parameters:

*args

positional arguments

**kwargs

keyword arguments

Returns:

DeepEval

potentials