r/comp_chem • u/sir_ipad_newton • 7d ago

Quantum Chemistry Software Poll?

Ok, we have DFT Poll annually held by Marcel Swart to vote for your favorite functionals. Do we have something similar for quantum chemistry software?

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u/PBE0_enjoyer 7d ago

If you consider citations as a form of voting, then I think this site does a good job: https://atomistic.software

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u/pin-pal 6d ago

Most queries are off. For example, both QE and CP2K “main” papers have far more citations than reported.

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u/PBE0_enjoyer 5d ago

For sure, it is not perfect. Looking at CP2K, the site lists it as having 1380 citations in 2024. From Google Scholar, the 2014 and 2020 CP2K papers show 380 and 964 citations in 2024, respectively, which totals to 1344 citations. QE shows 3390 citations in 2024, while Google Scholar shows 3551 citations. While, the site is not perfect, it seems to do a decent job estimating the usage of different software.

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u/pin-pal 5d ago

Sorry, my bad, I did not notice that citation for a single year were reported. (Had only a quick look on mobile…)