I am thinking about working on computational electrochemistry for a limited subject and don't have a huge amount of time I can invest to explore different software. The JDFTx software seems like a perfect fit for me. My concern is that I don't see it mentioned much in the literature (or even on MSME!).

I am seeking software recommendations for computational electrochemistry (whether for JDFTx or a different software), in the format of the answer in similar questions before, such as:

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    $\begingroup$ +1 but please take a careful look at the edit that I just made. By the way, Quantum ESPRESSO can do electrochemistry calculations, I wonder why you didn't mention it instead of JDFTx? $\endgroup$ Jan 10, 2023 at 20:12
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    $\begingroup$ The answer heavily depends on whether the electrochemical processes you study are so fast that they can only be studied by AIMD. If yes, the choices are somewhat limited, especially given that you may want to use a potentiostat. If however you expect that all the elementary reactions can be studied by transition state theory, then practically any software that can do surface catalysis calculations can be used. $\endgroup$
    – wzkchem5
    Jan 11, 2023 at 9:02
  • $\begingroup$ It really depends on what you mean by “computational electrochemistry” and what approximations you want to make. Computational hydrogen electrode calculations can be done with almost any packages with periodic boundary conditions. $\endgroup$
    – Greg
    Jan 12, 2023 at 19:48

1 Answer 1


I'm a computational electrochemistry researcher and I collaborate with the developers of JDFTx and use it as my main driver. The primary reason to use JDFTx is its built-in support for grand canonical models, which more realistically model the electrode at a fixed potential. My group now mostly does grand canonical calculations instead of using the Computational Hydrogen Electrode on calculations at the potential of zero charge. We have observed some interesting potential dependent trends that would be missed by the Computational Hydrogen Electrode, such as potential dependent surface rearrangement.


  • Open source with a solid tutorial in the documentation
  • Built-in grand canonical models that are easy to use
  • Strong solvent models: solvent paper
  • Good support from the development team
  • GPU build for blazing fast calculations
  • Atomic Simulation Environment wrapper on Github


  • Not as fast using CPU as other periodic codes like VASP
  • Doesn't have a large community of users
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    $\begingroup$ Welcome to the site! Not sure if this is the case here, but if you have any affiliation with the software described in an answer (e.g. a developer, work for the company that makes it), its good practice to disclose this in the answer. $\endgroup$
    – Tyberius
    Jan 23, 2023 at 14:31

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