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DeePMD-kit
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Getting Started

  • Getting Started

Advanced

  • 1. Installation
    • 1.1. Easy install
    • 1.2. Install from source code
    • 1.3. Install LAMMPS
    • 1.4. Install i-PI
    • 1.5. Install GROMACS with DeepMD
    • 1.6. Building conda packages
  • 2. Data
  • 3. Model
  • 4. Training
  • 5. Freeze and Compress
  • 6. Test
  • 7. Inference
  • 8. Command line interface
  • 9. Integrate with third-party packages
  • 10. Use NVNMD
  • 11. FAQs

Developer Guide

  • Coding Conventions
  • Create a model
  • Atom Type Embedding
  • Python API
  • C++ API

Project Details

  • License
  • Authors and Credits
DeePMD-kit
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  • 1. Installation
  • Edit on GitHub

1. Installation

  • 1.1. Easy install
  • 1.2. Install from source code
  • 1.3. Install LAMMPS
  • 1.4. Install i-PI
  • 1.5. Install GROMACS with DeepMD
  • 1.6. Building conda packages
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