Introduction

This documentation is a symbiosis of examples demonstrating the usage of the Behler-Parrinello-Neural-Network [1] implementation Fortnet, together with more detailed descriptions of the features provided.

Before You Start

The examples assume that you have the latest stable version of Fortnet installed. Although, many of the recipes may also work with older versions of the code. Please consult the INSTALL.rst file for detailed building instructions and troubleshooting.

The recipes in this document often only show the relevant parts of the input. In order to obtain the full input files and in order to run the examples yourself, please download the archive, containing all the inputs of the individual recipes.

Download archive with all inputs.

In each recipe you will get an indication where to find the corresponding directories in the archive with square brackets after the section title (e.g. [Input: recipes/basics/firsttrain/]).

Where to start

The individual chapters are more or less independent from each other, so you may go directly to the one relevant to your interests. However, if you are new to Fortnet, please make sure to work through the relevant introductory examples in the Basic Usage chapters first.

Please note that the example outputs in the recipes may have been created with older versions of Fortnet and therefore could differ slightly in format from output of the most recent code. The corresponding inputs in the archive should work, without any changes, with the last stable release of Fortnet.