Below, you find links to non-interactive html versions of the tutorials. Alternatively, for a fully interactive experience, you can download the corresponding Jupyter notebooks of the tutorials. To use this option, read the instructions below.

A list of old tutorials can be found here.

List of tutorials

Generating a training set of structures

In this tutorial, you will learn how to create a set of structures with the purpose of training a cluster exapnsion (CE) model.

Clusters and cluster correlations

Learn to create a pool of clusters. A clusters pool can be used to define the basis set for the expansion of configuration-dependent properties in terms of cluster functions, such that a given configuration-dependent property can be expanded in term of them

Building and optimizing a CE model

In this tutorial, you will learn how to build a cluster expansion model for a complex surface system.

Accessing thermodynamic properties from sampling methods

In this tutorial you will learn how to calculate thermodynamic properties by using the Metropolis Monte-Carlo method or the Wang-Landau method. The application of both sampling methods will be demonstrated on the Pt/Cu(111) surface alloy.

Note: To run this tutorial, you will need one of the following files:

Cluster expansion of a nanoparticle (New!)

In this tutorial we will generate a cluster expansion model for predicting the energy of a Cu-Ni nanoparticle. This demonstrates the ability of CELL to perform the CE of finite (0D) systems.

Using interactive Jupyter notebooks of the tutorials

First download the corresponding notebook (named tutorial#.ipynb) to some folder (e.g. my_tutorials/). Then in a terminal execute:

$> cd my_tutorials
$> jupyter-nbextension enable nglview --py

this will couple the nglview atom viewer for use on the jupyter notebooks. Next, execute:

$> jupyter notebook

This will open a file tree on the default internet browser. From there, you can execute the different downloaded tutorials.

Previous tutorials

Title: “HoW exciting! 2023”
Berlin, Germany
August 2-7, 2023
Hands-on Workshop
Title: “Density-Functional Theory and Beyond: Frontiers of Advanced Electronic Structure and Molecular Dynamics Methods”
Beijing, China
July 30 – August 10, 2018