MedeA® is a software package developed by Materials Design Inc for atomistic simulation of materials. According to official website VASP can only be acquired legally by either purchasing a license directly OR by purchasing a license from Materials Design Inc. Medea-VASP is built on VASP but all operations are carried out not by providing files such as INCAR, KPOINTS, POSCAR, and POTCAR, but via GUI. enter image description here

What are the pros and cons of using Medea-VASP over VASP directly?

  • 2
    $\begingroup$ I didn't work with VASP, but using a Graphical User Interface (GUI) to prepare the structure, set up the calculation, and visualize the output is a desire feature for any simulation code (I suffer a lot with SIESTA because of the lack of a free GUI). $\endgroup$
    – Camps
    Commented Jul 17, 2020 at 17:41
  • $\begingroup$ GUI's are the worst. $\endgroup$
    – Wesley
    Commented Feb 11, 2022 at 16:07

1 Answer 1


There are no benefits beyond perceived ease-of-use. The main advantage of GUIs is that they can help inexperienced users get started quicker. This can be through a combination of reasonably selected default parameters for a given job type, behind-the-scenes file management (e.g. no need to construct your own POTCARs), and goal-directed options rather than a list of possible input parameters (e.g. you primarily specify what you want to do, not necessarily the parameters to get you there). For well-built GUIs in general, there can be additional advantages, such as more seamless handling of complex job types. Naturally, GUIs are useful for educational settings as well.

There are other GUIs that can be used to run VASP calculations. Examples include the Amsterdam Modeling Suite, QuantumATK, and Materials Studio.


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