Atomicrex—a general purpose tool for the construction of atomic interaction models. (10th May 2017)

• Record Type: Journal Article
• Authors: Stukowski, Alexander; Fransson, Erik; Mock, Markus; Erhart, Paul
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 25:Number 5(2017)
• Publication Date: 2017-05-10
• Subjects: interatomic potentials -- scientific software -- model development -- atomic scale simulations; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/aa6ecf
• Languages: English
• ISSNs: 0965-0393

Abstract

Abstract: We introduceatomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands of atoms or more, because electronic structure methods become computationally too expensive at this scale.atomicrex covers a wide range of interatomic potential types and fulfills many needs in atomistic model development. As inputs, it supports experimental property values as well as ab initio energies and forces, to which models can be fitted using various optimization algorithms. The open architecture ofatomicrex allows it to be used in custom model development scenarios beyond classical interatomic potentials while thanks to its Python interface it can be readily integrated e.g., with electronic structure calculations or machine learning algorithms.