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

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  • Ask Hjorth Larsen
  • Jens JØrgen Mortensen
  • Jakob Blomqvist
  • Ivano Eligio Castelli
  • Rune Christensen
  • Marcin Dułak
  • Jesper Friis
  • Michael N. Groves
  • Bjørk Hammer
  • Cory Hargus
  • Eric D. Hermes
  • Paul C. Jennings
  • Peter Bjerre Jensen
  • James Kermode
  • John R. Kitchin
  • Esben Leonhard Kolsbjerg
  • Joseph Kubal
  • Kristen Kaasbjerg
  • Steen Lysgaard
  • Jón Bergmann Maronsson
  • And 14 others
  • Tristan Maxson
  • Thomas Olsen
  • Lars Pastewka
  • Andrew Peterson
  • Carsten Rostgaard
  • Jakob Schiøtz
  • Ole Schütt
  • Mikkel Strange
  • Kristian Sommer Thygesen
  • Tejs Vegge
  • Lasse Vilhelmsen
  • Michael Walter
  • Zhenhua Zeng
  • Karsten W. Jacobsen

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.

Original languageEnglish
Article number273002
JournalJournal of Physics Condensed Matter
Issue number27
Number of pages30
Publication statusPublished - 2017

    Research areas

  • density functional theory, electronic structure theory, molecular dynamics

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