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Contents

• Version history
  • v21.1
  • v20.2
  • v20.1
• Install
  • Install SIMPLE-NN
    • Requirements
    • Install from source
  • Install LAMMPS implementation
• Tutorials
  • Preparing dataset
  • Preparing inputs files
  • Running the code
  • Outputs
  • MD simulation with LAMMPS
• Examples
  • Introduction
  • Generate NNP
  • Potential test
    • Generate test dataset
    • Error check
  • Molecular dynamics
  • Principal component analysis
  • Parameter tuning
    • GDF
  • Uncertainty Estimation
    • Step 1. Extract the atomic energy
    • Step 2. Write the data into tfrecord
    • Step 3. Train with atomic energy
    • Step 4. Molecular dynamics
• Features
  • Introduction
  • Feature list
    • Symmetry function
      • Introduction
      • Parameters
      • Inputs
      • Methods
• Models
  • Introduction
  • Model list
    • High-dimensional neural network
      • Introduction
      • Parameters
      • Methods

Modules

• simple_nn package
  • Subpackages
    • simple_nn.features package
    • simple_nn.models package
    • simple_nn.utils package
  • Module contents