atomicrex  0.1
An advanced atomistic model building tool
API documentation

Table of Contents


atomicrex is an advanced atomistic model building tool written in C++, which was initially developed to fit interatomic potential models. Thanks to its flexible generic structure its potential application range, however, is much larger. In a general sense, it allows one to develop models that describe a given property as a function of the atomic configuration. The property in question can be scalar or vectorial in nature, and could represent e.g., total energies, forces, or electronic eigen energies.

This page represents the starting point for the API documentation. The user manual is maintained on a separate set of pages. Please consult the latter for information concerning retrieval and installation of the code, basic usage and tutorials, as well as code maintainance, and contributing.