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

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…

• VF
  Villum Fonden

  Award: grant no 9455
• EC
  European Commission

  Award: 676580
• DF
  Deutsche Forschungsgemeinschaft

  Award: Grant PA2023/2
• H2
  Horizon 2020 Framework Programme

  Award: Grant no 676580
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/L027682/1, EP/P002188/1, EP/L014742, EP/P002188, EP/L027682/1, EP/L014742/1, EP/P002188/1, EP/L014742/1