Miscellaneous

This page collects pointers to related projects and external resources that UPET builds on or integrates with.

Related documentation

UPET is built on top of the metatensor ecosystem. Additional documentation for the underlying libraries and engines can be found in:

• metatensor — the core data format for atomistic machine learning.

• metatomic — the runtime for running metatensor-based models in atomistic simulation engines.

• metatrain — the training and evaluation framework for the PET architecture and other models.

Useful starting points:

• Training a model

• Fine-tuning

• LAMMPS interface

• i-PI interface

Atomistic Cookbook recipes

More examples for ASE, i-PI, and LAMMPS are available in the Atomistic Cookbook.

A local gallery of UPET example scripts is also built into this documentation — see the Examples gallery.