4. Tutorial

In this tutorial, we demonstrate the calculation of the degree of inversion of Mg and Al atoms in an ionic crystal \({\rm Mg}{\rm Al}_2 {\rm O}_4\). Input files are provided in examples/active_learning_qe/ .

• 4.1. Constructing a neural network model
  • 4.1.1. Preparation
  • 4.1.2. Preparation of input files for training data set generation
  • 4.1.3. Preparation of input files for training the neural network
• 4.2. Monte Carlo sampling
  • 4.2.1. Preparation of input files
  • 4.2.2. Running the calculation
  • 4.2.3. Predict energy of annet model via LAMMPS interface
• 4.3. Sampling using other machine learning models
  • 4.3.1. Sampling with NequIP
  • 4.3.2. Sampling with Allegro
  • 4.3.3. Sampling with MLIP-3