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.

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In the structures of all metastable precipitates in Al-Mg-Cu and Al-Mg-Si alloys, we find that column surrounding of an element column in the needle/lath direction order according to simple principles. Advanced transmission electron microscopy and DFT calculations support the principles originate with a line defect, which is a segment of a <100>Al column shifted to interstitial positions. We propose the defect aids solute decomposition by partitioning the FCC matrix locally into columns of fewer and higher number of nearest neighbours, which suit smaller and larger size solute atoms, respectively. The defect explains how <100> directionality of the precipitates can arise in a cluster. Ordering of a few defects leads naturally to GPB zones in Al-Mg-Cu and to β'' in Al-Mg-Si.