Computing material properties with the AiiDA workflow (IMAGE)

National Centre of Competence in Research (NCCR) MARVEL

Computing material properties with the AiiDA workflow

Caption

Artistic rendition of the ability of the AiiDA workflow engine (whose logo is shown on the mug) to seamlessly compute materials properties with multiple quantum-mechanical simulation codes, thanks to the "AiiDA common workflow" interface.

The image in the tablet is a simplified version of Fig. 4 in the paper, where the results of 11 different computational approaches and codes are compared (in particular, the figure compares the parameters of the equation of state: equilibrium volume, bulk modulus and its derivative, for all 960 materials and chemical elements considered in the paper). 

Credit

Giovanni Pizzi/NCCR MARVEL

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