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  4. The atomic simulation environment - a Python library for working with atoms
 
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2017
Journal Article
Title

The atomic simulation environment - a Python library for working with atoms

Abstract
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
Author(s)
Hjorth Larsen, A.
JØrgen Mortensen, J.
Blomqvist, J.
Castelli, I.E.
Christensen, R.
Dulak, M.
Friis, J.
Groves, M.N.
Hammer, B.
Hargus, C.
Hermes, E.D.
Jennings, P.C.
Bjerre Jensen, P.
Kermode, J.
Kitchin, J.R.
Leonhard Kolsbjerg, E.
Kubal, J.
Kaasbjerg, K.
Lysgaard, S.
Bergmann Maronsson, J.
Maxson, T.
Olsen, T.
Pastewka, L.
Peterson, A.
Rostgaard, C.
Journal
Journal of Physics. Condensed Matter  
Project(s)
NoMaD
Funder
European Commission EC  
Deutsche Forschungsgemeinschaft DFG  
Open Access
DOI
10.1088/1361-648X/aa680e
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
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