Tutorials

Tutorials

• Linear PIP Tutorial
  • Configuration
  • Data Loading
  • Model Initialization
  • Training
  • Evaluation
  • Training Utilities
  • Energy and Forces
• Aniso PIP Tutorial
  • Configuration
  • Data Loading & Masking
  • Model Initialization
  • Nested Optimization Strategy
  • Training Loop
  • Training with Forces
• PIP-NN Tutorial
  • Configuration
  • Data Loading
  • Model Initialization
  • Training Loop
  • Evaluation and Forces
  • Training with Forces (Gradients)
• PIPGP Tutorial
  • Configuration
  • Data Loading
  • Model Initialization
  • Gaussian Process Setup
  • Training
  • Prediction (Energy & Forces)
• Generating MSA Files
  • Molecule Structure Notation
  • Monomial and polynomial files generator for an ABC2D3EF molecule