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DeePMD-kit Logo
v3.0.0b1

Getting Started

  • Getting Started

Advanced

  • 1. Backend
  • 2. Installation
    • 2.1. Easy install
    • 2.2. Install from source code
    • 2.3. Install from pre-compiled C library
    • 2.4. Install LAMMPS
    • 2.5. Install i-PI
    • 2.6. Install GROMACS with DeepMD
    • 2.7. Building conda packages
    • 2.8. Install Node.js interface
    • 2.9. Easy install the latest development version
  • 3. Data
  • 4. Model
  • 5. Training
  • 6. Freeze and Compress
  • 7. Test
  • 8. Inference
  • 9. Command line interface
  • 10. Integrate with third-party packages
  • 11. Use NVNMD
  • 12. FAQs

Tutorial

  • Tutorials
  • Publications

Developer Guide

  • Find DeePMD-kit C/C++ library from CMake
  • Create a model in TensorFlow
  • Create a model in other backends
  • Atom Type Embedding
  • Coding Conventions
  • CI/CD
  • Python API
  • OP API
  • C++ API
  • C API
  • Core API

Project Details

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

2. Installation

  • 2.1. Easy install
  • 2.2. Install from source code
  • 2.3. Install from pre-compiled C library
  • 2.4. Install LAMMPS
  • 2.5. Install i-PI
  • 2.6. Install GROMACS with DeepMD
  • 2.7. Building conda packages
  • 2.8. Install Node.js interface
  • 2.9. Easy install the latest development version
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