@article{wrap87141,
           title = {The atomic simulation environment {--} a python library for working with atoms},
          author = {Ask Larsen and Jens Mortensen and Jakob Blomqvist and Ivano Castelli and Rune Christensen and Marcin Dulak and Jesper Friis and Michael Groves and Bjork Hammer and Cory Hargus and Eric Hermes and Paul A. Jennings  and Peter Jensen and James R. Kermode and John Kitchin and Esben Kolsbjerg and Joseph Kubal and Kristen Kaasbjerg and Steen Lysgaard and Jon Maronsson 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 Kristian Thygesen and Tejs Vegge and Lasse Vilhelmsen and Michael Walter and Zhenhua Zeng and Karsten Wedel Jacobsen},
       publisher = {Institute of Physics Publishing Ltd.},
            year = {2017},
         journal = {Journal of Physics: Condensed Matter},
        keywords = {DataAyDn DataSx},
             url = {https://wrap.warwick.ac.uk/87141/},
        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 simula- tions. 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.

}
}

{"_id":"ArjQY8HatGySmZ2Rc","bibbaseid":"larsen-mortensen-blomqvist-castelli-christensen-dulak-friis-groves-etal-theatomicsimulationenvironmentapythonlibraryforworkingwithatoms-2017","author_short":["Larsen, A.","Mortensen, J.","Blomqvist, J.","Castelli, I.","Christensen, R.","Dulak, M.","Friis, J.","Groves, M.","Hammer, B.","Hargus, C.","Hermes, E.","Jennings, P. A.","Jensen, P.","Kermode, J. R.","Kitchin, J.","Kolsbjerg, E.","Kubal, J.","Kaasbjerg, K.","Lysgaard, S.","Maronsson, J.","Maxson, T.","Olsen, T.","Pastewka, L.","Peterson, A.","Rostgaard, C.","Schiøtz, J.","Schütt, O.","Strange, M.","Thygesen, K.","Vegge, T.","Vilhelmsen, L.","Walter, M.","Zeng, Z.","Jacobsen, K. W."],"bibdata":{"bibtype":"article","type":"article","title":"The atomic simulation environment – a python library for working with atoms","author":[{"firstnames":["Ask"],"propositions":[],"lastnames":["Larsen"],"suffixes":[]},{"firstnames":["Jens"],"propositions":[],"lastnames":["Mortensen"],"suffixes":[]},{"firstnames":["Jakob"],"propositions":[],"lastnames":["Blomqvist"],"suffixes":[]},{"firstnames":["Ivano"],"propositions":[],"lastnames":["Castelli"],"suffixes":[]},{"firstnames":["Rune"],"propositions":[],"lastnames":["Christensen"],"suffixes":[]},{"firstnames":["Marcin"],"propositions":[],"lastnames":["Dulak"],"suffixes":[]},{"firstnames":["Jesper"],"propositions":[],"lastnames":["Friis"],"suffixes":[]},{"firstnames":["Michael"],"propositions":[],"lastnames":["Groves"],"suffixes":[]},{"firstnames":["Bjork"],"propositions":[],"lastnames":["Hammer"],"suffixes":[]},{"firstnames":["Cory"],"propositions":[],"lastnames":["Hargus"],"suffixes":[]},{"firstnames":["Eric"],"propositions":[],"lastnames":["Hermes"],"suffixes":[]},{"firstnames":["Paul","A."],"propositions":[],"lastnames":["Jennings"],"suffixes":[]},{"firstnames":["Peter"],"propositions":[],"lastnames":["Jensen"],"suffixes":[]},{"firstnames":["James","R."],"propositions":[],"lastnames":["Kermode"],"suffixes":[]},{"firstnames":["John"],"propositions":[],"lastnames":["Kitchin"],"suffixes":[]},{"firstnames":["Esben"],"propositions":[],"lastnames":["Kolsbjerg"],"suffixes":[]},{"firstnames":["Joseph"],"propositions":[],"lastnames":["Kubal"],"suffixes":[]},{"firstnames":["Kristen"],"propositions":[],"lastnames":["Kaasbjerg"],"suffixes":[]},{"firstnames":["Steen"],"propositions":[],"lastnames":["Lysgaard"],"suffixes":[]},{"firstnames":["Jon"],"propositions":[],"lastnames":["Maronsson"],"suffixes":[]},{"firstnames":["Tristan"],"propositions":[],"lastnames":["Maxson"],"suffixes":[]},{"firstnames":["Thomas"],"propositions":[],"lastnames":["Olsen"],"suffixes":[]},{"firstnames":["Lars"],"propositions":[],"lastnames":["Pastewka"],"suffixes":[]},{"firstnames":["Andrew"],"propositions":[],"lastnames":["Peterson"],"suffixes":[]},{"firstnames":["Carsten"],"propositions":[],"lastnames":["Rostgaard"],"suffixes":[]},{"firstnames":["Jakob"],"propositions":[],"lastnames":["Schiøtz"],"suffixes":[]},{"firstnames":["Ole"],"propositions":[],"lastnames":["Schütt"],"suffixes":[]},{"firstnames":["Mikkel"],"propositions":[],"lastnames":["Strange"],"suffixes":[]},{"firstnames":["Kristian"],"propositions":[],"lastnames":["Thygesen"],"suffixes":[]},{"firstnames":["Tejs"],"propositions":[],"lastnames":["Vegge"],"suffixes":[]},{"firstnames":["Lasse"],"propositions":[],"lastnames":["Vilhelmsen"],"suffixes":[]},{"firstnames":["Michael"],"propositions":[],"lastnames":["Walter"],"suffixes":[]},{"firstnames":["Zhenhua"],"propositions":[],"lastnames":["Zeng"],"suffixes":[]},{"firstnames":["Karsten","Wedel"],"propositions":[],"lastnames":["Jacobsen"],"suffixes":[]}],"publisher":"Institute of Physics Publishing Ltd.","year":"2017","journal":"Journal of Physics: Condensed Matter","keywords":"DataAyDn DataSx","url":"https://wrap.warwick.ac.uk/87141/","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 simula- tions. 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. ","bibtex":"@article{wrap87141,\n title = {The atomic simulation environment {--} a python library for working with atoms},\n author = {Ask Larsen and Jens Mortensen and Jakob Blomqvist and Ivano Castelli and Rune Christensen and Marcin Dulak and Jesper Friis and Michael Groves and Bjork Hammer and Cory Hargus and Eric Hermes and Paul A. Jennings and Peter Jensen and James R. Kermode and John Kitchin and Esben Kolsbjerg and Joseph Kubal and Kristen Kaasbjerg and Steen Lysgaard and Jon Maronsson 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 Kristian Thygesen and Tejs Vegge and Lasse Vilhelmsen and Michael Walter and Zhenhua Zeng and Karsten Wedel Jacobsen},\n publisher = {Institute of Physics Publishing Ltd.},\n year = {2017},\n journal = {Journal of Physics: Condensed Matter},\n keywords = {DataAyDn DataSx},\n url = {https://wrap.warwick.ac.uk/87141/},\n 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 simula- tions. 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.\r\n\r\n}\n}\n\n","author_short":["Larsen, A.","Mortensen, J.","Blomqvist, J.","Castelli, I.","Christensen, R.","Dulak, M.","Friis, J.","Groves, M.","Hammer, B.","Hargus, C.","Hermes, E.","Jennings, P. A.","Jensen, P.","Kermode, J. R.","Kitchin, J.","Kolsbjerg, E.","Kubal, J.","Kaasbjerg, K.","Lysgaard, S.","Maronsson, J.","Maxson, T.","Olsen, T.","Pastewka, L.","Peterson, A.","Rostgaard, C.","Schiøtz, J.","Schütt, O.","Strange, M.","Thygesen, K.","Vegge, T.","Vilhelmsen, L.","Walter, M.","Zeng, Z.","Jacobsen, K. W."],"key":"wrap87141","id":"wrap87141","bibbaseid":"larsen-mortensen-blomqvist-castelli-christensen-dulak-friis-groves-etal-theatomicsimulationenvironmentapythonlibraryforworkingwithatoms-2017","role":"author","urls":{"Paper":"https://wrap.warwick.ac.uk/87141/"},"keyword":["DataAyDn DataSx"],"metadata":{"authorlinks":{}}},"bibtype":"article","biburl":"http://wrap.warwick.ac.uk/cgi/exportview/author_id/39508/BibTeX/39508.bib","dataSources":["mPSAr4TqWJWGXCQrN"],"keywords":["dataaydn datasx"],"search_terms":["atomic","simulation","environment","python","library","working","atoms","larsen","mortensen","blomqvist","castelli","christensen","dulak","friis","groves","hammer","hargus","hermes","jennings","jensen","kermode","kitchin","kolsbjerg","kubal","kaasbjerg","lysgaard","maronsson","maxson","olsen","pastewka","peterson","rostgaard","schiøtz","schütt","strange","thygesen","vegge","vilhelmsen","walter","zeng","jacobsen"],"title":"The atomic simulation environment – a python library for working with atoms","year":2017}