Matter Modeling Asked on August 19, 2021

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

One Answer

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.

Answered by Andrew Rosen on August 19, 2021

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