DeePMD-kit’s documentation

Contents:

• Easy installation methods
  • Offline packages
  • With conda
  • With Docker
• From source code
  • Install the python interface
  • Install the C++ interface
  • Hardware platforms
• Use DeePMD-kit
  • Prepare data
  • Train a model
  • Freeze a model
  • Test a model
  • Compress a model
  • Model inference
  • Run MD with LAMMPS
  • Run path-integral MD with i-PI
  • Use deep potential with ASE
• Training parameters
• pair_style deepmd command
  • Syntax
  • Examples
  • Description
  • Restrictions
• Novel Auxiliary Options
  • Type embedding
  • Interpolation with tabulated pair potentials
• DeePMD-kit TensorBoard usage
  • Highlighted features
  • How to use Tensorboard with DeePMD-kit
  • Examples
  • Atention
• DeePMD-kit API
• Coding Conventions
  • Preface
  • Rules
  • Whitespace
  • General advice
  • Writing documentation in the code
  • Run pycodestyle on your code
  • Run mypy on your code
  • Run pydocstyle on your code
  • Run black on your code
• Application Examples
  • Dipole and polarizability model training
  • Training with non-periodic systems
  • MD on different hardware platforms

Indices and tables

• Index
• Module Index
• Search Page