Tutorials

This sections includes all tutorials on the usage of the metatrain package. There are beginner tutorials to help you get started and advanced tutorials for more complex applications and workflows.

• Beginner Tutorials
  • How to prepare data for training
  • Fine-tuning
  • Training a model from scratch
  • Running molecular dynamics with ASE
  • Model validation with parity plots for energies and forces
• Advanced Tutorials
  • Transfer Learning (experimental)
  • Computing LLPR uncertainties
  • Training a model with ZBL corrections
  • Fitting generic targets
  • Training a FlashMD model
  • Multi-GPU training