How-to Guides

These guides are task-oriented: they assume you know what you want to do and show you the shortest path to doing it. Unlike the tutorials, they skip background explanations.

Guide	When to use it
Write a Custom Builder	You need a system type not covered by the built-ins
Write a Custom Sampler	You want a sampling strategy beyond MD/MC/rattle
Use Your Own MACE Model	You have a fine-tuned checkpoint to deploy
Manage Datasets	Merging, filtering, and inspecting extxyz datasets
Run on HPC (Slurm + Apptainer)	Build the containers and dispatch the pipeline on any Slurm cluster