Atomicrex-a general purpose tool for the construction of atomic interaction models
Artikel i vetenskaplig tidskrift, 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

Materials Science

model development

atomic scale simulations

potentials

v31

p5262

physical review b

Physics

order

simulations

illinger fh

1985

scientific software

interatomic potentials

silicon

Författare

A. Stukowski

Erik Fransson

Chalmers, Fysik, Material- och ytteori

M. Mock

Paul Erhart

Chalmers, Fysik, Material- och ytteori

Modelling and Simulation in Materials Science and Engineering

0965-0393 (ISSN) 1361-651X (eISSN)

Vol. 25 5 Article Number: 055003 -

Styrkeområden

Building Futures

Ämneskategorier

Fysik

Fundament

Grundläggande vetenskaper

DOI

10.1088/1361-651X/aa6ecf

Mer information

Skapat

2017-10-08