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DeePMD-kit Logo
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Getting Started

  • Getting Started

Advanced

  • 1. Installation
  • 2. Data
  • 3. Model
    • 3.1. Overall
    • 3.2. Descriptor "se_e2_a"
    • 3.3. Descriptor "se_e2_r"
    • 3.4. Descriptor "se_e3"
    • 3.5. Descriptor "se_atten"
    • 3.6. Descriptor "hybrid"
    • 3.7. Determine sel
    • 3.8. Fit energy
    • 3.9. Fit tensor like Dipole and Polarizability
    • 3.10. Type embedding approach
    • 3.11. Descriptor "se_a_mask"
    • 3.12. Deep potential long-range (DPLR)
    • 3.13. Deep Potential - Range Correction (DPRc)
  • 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
  • Publications

Developer Guide

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

Project Details

  • License
  • Authors and Credits
  • Logo
DeePMD-kit
  • 3. Model
  • Edit on GitHub

3. Model

  • 3.1. Overall
  • 3.2. Descriptor "se_e2_a"
  • 3.3. Descriptor "se_e2_r"
  • 3.4. Descriptor "se_e3"
  • 3.5. Descriptor "se_atten"
  • 3.6. Descriptor "hybrid"
  • 3.7. Determine sel
  • 3.8. Fit energy
  • 3.9. Fit tensor like Dipole and Polarizability
  • 3.10. Type embedding approach
  • 3.11. Descriptor "se_a_mask"
  • 3.12. Deep potential long-range (DPLR)
  • 3.13. Deep Potential - Range Correction (DPRc)
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