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DeePMD-kit Logo
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Getting Started

  • Getting Started

Advanced

  • 1. Installation
    • 1.1. Easy install
    • 1.2. Install from source code
    • 1.3. Install from pre-compiled C library
    • 1.4. Install LAMMPS
    • 1.5. Install i-PI
    • 1.6. Install GROMACS with DeepMD
    • 1.7. 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

Tutorial

  • Tutorials
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Developer Guide

  • Find DeePMD-kit C/C++ library from CMake
  • Coding Conventions
  • Create a model
  • Atom Type Embedding
  • Python API
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  • C++ API
  • C API
  • Core API

Project Details

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DeePMD-kit
  • 1. Installation
  • Edit on GitHub

1. Installation

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