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Atomicrex—a general purpose tool for the construction of atomic interaction models

Stukowski, Alexander and Fransson, Erik and Mock, Markus and Erhart, Paul (2017):
Atomicrex—a general purpose tool for the construction of atomic interaction models.
In: Modelling and Simulation in Materials Science and Engineering, pp. 055003 (1-9), 25, (5), ISSN 0965-0393,
[Online-Edition: http://doi.org/10.1088/1361-651X/aa6ecf],
[Article]

Abstract

We introduce ATOMICREX, 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 of ATOMICREX 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.

Item Type: Article
Erschienen: 2017
Creators: Stukowski, Alexander and Fransson, Erik and Mock, Markus and Erhart, Paul
Title: Atomicrex—a general purpose tool for the construction of atomic interaction models
Language: English
Abstract:

We introduce ATOMICREX, 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 of ATOMICREX 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.

Journal or Publication Title: Modelling and Simulation in Materials Science and Engineering
Volume: 25
Number: 5
Uncontrolled Keywords: interatomic potentials, scientific software, model development, atomic scale simulations
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 22 May 2017 08:31
Official URL: http://doi.org/10.1088/1361-651X/aa6ecf
Identification Number: doi:10.1088/1361-651X/aa6ecf
Funders: Funding by the Knut and Alice Wallenberg Foundation, the Deutsche Forschungsgemeinschaft (DFG) through Grant No. STU 611/1-1, the Swedish Research Council, and the Helmholtz Joint Research Group 411 (ODS-HiTs) is gratefully acknowledged.
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