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

Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob; E. Castelli, Ivano; Christensen, Rune; Dułak, Marcin; Friis, Jesper; N. Groves, Michael; Hammer, Bjørk; Hargus, Cory; Hermes, Eric; C. Jennings, Paul; Bjerre Jensen, Peter; R. Kermode, James; R. Kitchin, John; L. Kolsbjerg, Esben; Kubal, Joseph; Kaasbjerg, Kristen; Lysgaard, Steen; Bergmann Maronsson, Jón; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; A. Peterson, Andrew; Rostgaard, C.; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; S. Thygesen, Kristian; Vegge, Tejs; B. Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; W. Jacobsen, Karsten

doi:10.1088/1361-648x/aa680e

Public

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

Published in Journal of Physics Condensed Matter • Mar 21, 2017

Authors:

Ask Hjorth Larsen

Jens Jørgen Mortensen

Jakob Blomqvist

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 ...

Subject

Python (programming language)

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Computer science

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