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

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Hjorth Larsen, Ask, Jørgen Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano E, Christensen, Rune, Dułak, Marcin, Friis, Jesper, Groves, Michael N, Hammer, Bjørk, Hargus, Cory, Hermes, Eric D, Jennings, Paul C, Bjerre Jensen, Peter, Kermode, James, Kitchin, John R, Leonhard Kolsbjerg, Esben, Kubal, Joseph, Kaasbjerg, Kristen, Lysgaard, Steen, Bergmann Maronsson, Jón, Maxson, Tristan, Olsen, Thomas, Pastewka, Lars, Peterson, Andrew, Rostgaard, Carsten, Schiøtz, Jakob, Schütt, Ole, Strange, Mikkel, Thygesen, Kristian S, Vegge, Tejs, Vilhelmsen, Lasse, Walter, Michael, Zeng, Zhenhua, Jacobsen, Karsten W·2017·Journal of Physics: Condensed Matter
DOI 10.1088/1361-648x/aa680e
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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.

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Cited by

Metadata

Authors
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., Schiøtz, J., Schütt, O., Strange, M., Thygesen, K. S., Vegge, T., Vilhelmsen, L., Walter, M., Zeng, Z., & Jacobsen, K. W.
Venue
Journal of Physics: Condensed Matter
Publisher
IOP Publishing
Published
2017-06-07
Volume
29
Issue
27
Pages
273002
ISSN
  • 0953-8984 (ISSN-L)
  • 1361-648X
DOI
10.1088/1361-648x/aa680e
OpenAlex
W2601081289
Cited by
4,464
References
10
FWCI
144.65
Type
journal article
Language
en
Open access
bronze
Licence
Funders
  • Villum Fonden (grant no 9455)
  • Horizon 2020 Framework Programme (Grant no 676580)
  • Deutsche Forschungsgemeinschaft (Grant PA2023/2)
  • UK Engineering and Physical Sciences Research Council (EP/L014742/1)

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