DeePMD-kit
v2.0.0.a0
Contents:
Easy installation methods
From source code
Use DeePMD-kit
Training parameters
pair_style deepmd command
Novel Auxiliary Options
DeePMD-kit TensorBoard usage
DeePMD-kit API
Coding Conventions
Application Examples
DeePMD-kit
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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
Read the Docs
v: v2.0.0.a0
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