Getting started with MALA

The following guide gives an introduction on how to use MALA. It follows the basic examples in the official MALA repository and covers all necessary steps to build and use an ML-DFT model with MALA. Advanced features and performance tweaks are ignored, and instead covered in the advanced section.

This also refers to hardware acceleration of computations. This guide will help you familiarize yourself with the MALA code, but always assume execution on a single CPU; GPU usage and CPU parallelization are covered in the advanced section as well.

• Training an ML-DFT model
• Data generation and conversion
• Basic hyperparameter optimization
• Using ML-DFT models for predictions