Atomicrex-a general purpose tool for the construction of atomic interaction models
Journal article, 2017
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. ELL GC, 1985, PHYSICAL REVIEW B, V31, P6184
p5262
scientific software
illinger fh
model development
Materials Science
v31
order
physical review b
potentials
simulations
silicon
Physics
interatomic potentials
atomic scale simulations
1985
Author
A. Stukowski
Technische Universität Darmstadt
Erik Fransson
Chalmers, Physics, Materials and Surface Theory
M. Mock
Technische Universität Darmstadt
Paul Erhart
Chalmers, Physics, Materials and Surface Theory
Modelling and Simulation in Materials Science and Engineering
0965-0393 (ISSN) 1361-651X (eISSN)
Vol. 25 5 Article Number: 055003 - 055003Areas of Advance
Building Futures (2010-2018)
Roots
Basic sciences
Subject Categories
Theoretical Chemistry
Control Engineering
Condensed Matter Physics
DOI
10.1088/1361-651X/aa6ecf