Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul (2017)
Atomicrex—a general purpose tool for the construction of atomic interaction models.
In: Modelling and Simulation in Materials Science and Engineering, 25 (5)
doi: 10.1088/1361-651X/aa6ecf
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2017 |
| Autor(en): | Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul |
| Art des Eintrags: | Bibliographie |
| Titel: | Atomicrex—a general purpose tool for the construction of atomic interaction models |
| Sprache: | Englisch |
| Publikationsjahr: | 10 Mai 2017 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Modelling and Simulation in Materials Science and Engineering |
| Jahrgang/Volume einer Zeitschrift: | 25 |
| (Heft-)Nummer: | 5 |
| DOI: | 10.1088/1361-651X/aa6ecf |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | interatomic potentials, scientific software, model development, atomic scale simulations |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 22 Mai 2017 08:31 |
| Letzte Änderung: | 22 Mai 2017 08:31 |
| PPN: | |
| Sponsoren: | 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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