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DeePMD-kit
v2.1.1

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 "hybrid"
    • 3.6. Determine sel
    • 3.7. Fit energy
    • 3.8. Fit tensor like Dipole and Polarizability
    • 3.9. Type embedding approach
    • 3.10. Deep potential long-range (DPLR)
  • 4. Training
  • 5. Freeze and Compress
  • 6. Test
  • 7. Inference
  • 8. Integrate with third-party packages
  • 9. FAQs

Developer Guide

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

Project Details

  • License
  • Authors and Credits
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 "hybrid"
  • 3.6. Determine sel
  • 3.7. Fit energy
  • 3.8. Fit tensor like Dipole and Polarizability
  • 3.9. Type embedding approach
  • 3.10. Deep potential long-range (DPLR)
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