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

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; 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

doi:10.1088/1361-648X/aa680e

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

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 MaronssonTristan 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

Department of Chemistry

803 Citations (Scopus)

210 Downloads (Pure)

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.

Original language	English
Article number	273002
Journal	Journal of Physics Condensed Matter
Volume	29
Issue number	27
Number of pages	30
ISSN	0953-8984
DOIs	https://doi.org/10.1088/1361-648X/aa680e
Publication status	Published - 2017

Keywords

density functional theory
electronic structure theory
molecular dynamics

Access to Document

10.1088/1361-648X/aa680e

WRAP_Larsen%2Bet%2Bal_2017_J._Phys.%253A_Condens._MatterAccepted author manuscript, 4.21 MBLicence: CC BY-NC-ND

Cite this

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., ... Jacobsen, K. W. (2017). The atomic simulation environment - A Python library for working with atoms. Journal of Physics Condensed Matter, 29(27), [273002]. https://doi.org/10.1088/1361-648X/aa680e

Hjorth Larsen, A, JØrgen Mortensen, J, Blomqvist, J, Castelli, IE, Christensen, R, Dułak, M, Friis, J, Groves, MN, Hammer, B, Hargus, C, Hermes, ED, Jennings, PC, Bjerre Jensen, P, Kermode, J, Kitchin, JR, 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, KS, Vegge, T, Vilhelmsen, L, Walter, M, Zeng, Z & Jacobsen, KW 2017, 'The atomic simulation environment - A Python library for working with atoms', Journal of Physics Condensed Matter, vol. 29, no. 27, 273002. https://doi.org/10.1088/1361-648X/aa680e

@article{4b8df35b1c924bc3acdb7b9160da3760,

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.",

keywords = "density functional theory, electronic structure theory, molecular dynamics",

author = "{Hjorth Larsen}, Ask and {J{\O}rgen Mortensen}, Jens and Jakob Blomqvist and Castelli, {Ivano Eligio} and Rune Christensen and Marcin Du{\l}ak and Jesper Friis and Groves, {Michael N.} and Bj{\o}rk Hammer and Cory Hargus and Hermes, {Eric D.} and Jennings, {Paul C.} and {Bjerre Jensen}, Peter and James Kermode and Kitchin, {John R.} and {Leonhard Kolsbjerg}, Esben and Joseph Kubal and Kristen Kaasbjerg and Steen Lysgaard and {Bergmann Maronsson}, J{\'o}n and Tristan Maxson and Thomas Olsen and Lars Pastewka and Andrew Peterson and Carsten Rostgaard and Jakob Schi{\o}tz and Ole Sch{\"u}tt and Mikkel Strange and Thygesen, {Kristian Sommer} and Tejs Vegge and Lasse Vilhelmsen and Michael Walter and Zhenhua Zeng and Jacobsen, {Karsten W.}",

year = "2017",

doi = "10.1088/1361-648X/aa680e",

language = "English",

volume = "29",

journal = "Journal of Physics: Condensed Matter",

issn = "0953-8984",

publisher = "Institute of Physics Publishing Ltd",

number = "27",

}

TY - JOUR

T1 - The atomic simulation environment - A Python library for working with atoms

AU - Hjorth Larsen, Ask

AU - JØrgen Mortensen, Jens

AU - Blomqvist, Jakob

AU - Castelli, Ivano Eligio

AU - Christensen, Rune

AU - Dułak, Marcin

AU - Friis, Jesper

AU - Groves, Michael N.

AU - Hammer, Bjørk

AU - Hargus, Cory

AU - Hermes, Eric D.

AU - Jennings, Paul C.

AU - Bjerre Jensen, Peter

AU - Kermode, James

AU - Kitchin, John R.

AU - Leonhard Kolsbjerg, Esben

AU - Kubal, Joseph

AU - Kaasbjerg, Kristen

AU - Lysgaard, Steen

AU - Bergmann Maronsson, Jón

AU - Maxson, Tristan

AU - Olsen, Thomas

AU - Pastewka, Lars

AU - Peterson, Andrew

AU - Rostgaard, Carsten

AU - Schiøtz, Jakob

AU - Schütt, Ole

AU - Strange, Mikkel

AU - Thygesen, Kristian Sommer

AU - Vegge, Tejs

AU - Vilhelmsen, Lasse

AU - Walter, Michael

AU - Zeng, Zhenhua

AU - Jacobsen, Karsten W.

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

KW - density functional theory

KW - electronic structure theory

KW - molecular dynamics

U2 - 10.1088/1361-648X/aa680e

DO - 10.1088/1361-648X/aa680e

M3 - Review

C2 - 28323250

AN - SCOPUS:85020832059

SN - 0953-8984

VL - 29

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

IS - 27

M1 - 273002

ER -

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

Abstract

Keywords

Access to Document

Fingerprint

Cite this