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

      Larsen, Ask Hjorth; Mortensen, Jens Jørgen; Blomqvist, Jakob; Castelli, Ivano E.; Christensen, Rune; Dulak, Marcin; Friis, Jesper; Groves, Michael N.; Hammer, Bjørk; Hargus, Cory; Hermes, Eric D.; Jennings, Paul C.; Jensen, Peter Bjerre; Kermode, James; Kitchin, John R.; Kolsbjerg, Esben Leonhard; Kubal, Joseph; Kaasbjerg, Kristen; Lysgaard, Steen; Maronsson, Jón Bergmann; 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 N.; Zeng, Zhenhua; Jacobsen, Karsten Wedel (Peer reviewed; Journal article, 2017)
      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 ...