Tutorials

Here we present beginner and advanced examples of how to use metatrain for various applications. The beginner examples cover basic usage and data preparation, while the advanced examples demonstrate more complex scenarios.

Beginner Tutorials

This sections includes the beginner tutorials on the usage of the metatrain package.

Basic Usage

Basic Usage

How to prepare data for training

How to prepare data for training

Fine-tune a pre-trained model

Fine-tune a pre-trained model

Training a model from scratch

Training a model from scratch

Model validation with parity plots

Model validation with parity plots

Running molecular dynamics with ASE

Running molecular dynamics with ASE

Advanced Tutorials

This sections includes the advanced tutorials on the usage of the metatrain package. If you are new to metatrain, we recommend to start with the Quickstart and the Beginner Tutorials.

Transfer Learning (experimental)

Transfer Learning (experimental)

Computing LLPR uncertainties

Computing LLPR uncertainties

Training a model with ZBL corrections

Training a model with ZBL corrections

Fitting generic targets

Fitting generic targets

Training a FlashMD model

Training a FlashMD model

Multi-GPU training

Multi-GPU training

Training with Mixed Stress Structures

Training with Mixed Stress Structures