The atomic simulation environment-a Python library for working with atoms.

@article{Larsen2017TheAS,
  title={The atomic simulation environment-a Python library for working with atoms.},
  author={Ask Hjorth Larsen and Jens J\orgen Mortensen and Jakob Blomqvist and Ivano Eligio Castelli and Rune Christensen and Marcin Dułak and Jesper Friis and Michael N Groves and Bj\ork Hammer and Cory Hargus and Eric Hermes and Paul C. Jennings and Peter Bjerre Jensen and James R. Kermode and John R. Kitchin and Esben Leonhard Kolsbjerg and Joseph Kubal and Kristen Thygesen Kaasbjerg and Steen Lysgaard and J{\'o}n Bergmann Maronsson and Tristan Maxson and Thomas Olsen and Lars Pastewka and A. Townsend Peterson and Carsten Rostgaard and Jakob Schi\otz and Ole Sch{\"u}tt and Mikkel Thygesen Strange and Kristian Sommer Thygesen and Tejs Vegge and Lasse B Vilhelmsen and Michael Walter and Zhenhua Zeng and Karsten Wedel Jacobsen},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2017},
  volume={29 27},
  pages={273002}
}
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… CONTINUE READING
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