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

 
: Hjorth Larsen, A.; JØrgen Mortensen, J.; Blomqvist, J.; Castelli, I.E.; Christensen, R.; Dułak, 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.

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Journal of Physics. Condensed Matter 29 (2017), Art.273002, 31 S.
ISSN: 0953-8984
European Commission EC
H2020; 676580; NoMaD
The Novel Materials Discovery Laboratory
Deutsche Forschungsgemeinschaft DFG
PA2023/2
Englisch
Zeitschriftenaufsatz
Fraunhofer IWM ()

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.

: http://publica.fraunhofer.de/dokumente/N-633705.html