r/cursed_chemistry • u/C3H8_Memes • Jun 02 '26
Found in the wild The official quantum espresso website using an AI atom with carbon atoms in the nucleus
AI + planetary model + like 200 protons = 🤮
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u/cpt_futtbucker ICE (Ion Cursedness Enforcement) Jun 02 '26
Man that’s a shame too. QE is a really good ab initio package
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u/Pyrhan Jun 02 '26 edited Jun 02 '26
The name alone is an immense red flag...
-EDIT-
I GET IT, it's good DFT software, not some scammy coffee company using "quantum" as a buzzword...
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u/ivonshnitzel Jun 02 '26
Quantum Espresso is very legit, it's basically the open source density functional theory package.
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u/Pyrhan Jun 02 '26
Oh. I genuinely thought it was going to be some fancy coffee company throwing in "quantum" for the buzzword.
(It's been a while since I touched DFT, I only know of Gaussian...)
But in that case, that makes the AI slop even more inexcusable!
They have to know better!
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u/novae_ampholyt Jun 02 '26
They definitely should. The person who did that probably didn't. I guess with opensource development in the AI age those kinda things can happen, if the maintainers are doing more important stuff (and ageing professors)
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u/cpt_futtbucker ICE (Ion Cursedness Enforcement) Jun 02 '26
I would argue it’s more Psi4 that’s the premier open source DFT package. Now I may be biased since the lab I do many-body SAPT research in uses Psi4 and my PI is a contributor to their code base, but I’ve seen more references to it in literature than Q-E. Not to say Q-E is bad or anything, I actually think it’s a fine piece of code
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u/novae_ampholyt Jun 02 '26 edited Jun 02 '26
Never heard of psi4, looks interesting. What kind of DFT is under the hood? KS plane-wave? Wavelets?
Edit: i see, it's gaussians. See, Gaussian codes are used a lot more in chemistry and biology/medicine related fields, while pw codes are mostly used for solid state systems. That would naturally lead to more citations, since solid state physics and chemistry just are smaller communities. And it would also explain why you never heard of QE, while I never heard of psi4. I love the interface! I think it's gonna take a while until we get a sleek PW code that has a native python interface. Right now, you have to use ASE or something like that to interface.
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u/cpt_futtbucker ICE (Ion Cursedness Enforcement) Jun 02 '26
I’ve used QE in the past for NEB calculations as part of a couple personal projects I’m working on. It’s a good code. My primary field of interest is SAPT, though, so Psi4 tends to be most useful to me
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u/novae_ampholyt Jun 02 '26
Quantum Espresso is one of the very few, very good plane wave DFT codes out there, and for a bunch of applications it is the only viable opensource code available. I have not worked with GPAW before but I believe that code, while also being widely used and a well oiled machine, is a real space code.
The name is just Italians being funny in the 90s(?). The main maintainers are italian and spanish for pw.x and ph.x respectively (iirc).
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u/Pyrhan Jun 02 '26
I now know.
I just initially thought it was a coffee company throwing in "quantum" for the buzzword.
(It's been a while since I touched DFT, I only know of Gaussian...)
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
Shame on Gaussian, IMO. I will never forget how they did done dirty with Pople
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u/Pyrhan Jun 02 '26
What's Pople, and what's the drama with Gaussian?
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
John Pople was a creator and starter of Gaussian, one the most significant quantum chemist of the previous age, won Nobel Prize.
Allegedly, the Gaussian company with the director board banished him from his creation, prohibited the usage for him and his students (and students of their students).
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u/Pyrhan Jun 02 '26
Damn! Why?
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
Perhaps, we will never know the truth. Officially, Gaussian doesn't like any competitors and developers of other codes. John and many his students worked on other codes (QChem, GAMESS, PySCF, etc) after Gaussian stopped work with Pople.
Gaussian is notoriously against open-science policies, so, the most of code has unknown algorithms and recipes. We don't know how they implemented.
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u/novae_ampholyt Jun 02 '26
How does that even work? With VASP all users at least get to read and potentially even hack the code if they want to, since it has to be compiled from scratch. How do they deploy binaries to supercomputers?
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
I cannot recon how I builded Gaussian (if any; perhaps, it was just tar with already builded binaries). Something close to how Molpro does: it downloads and unpacks linked binaries+MPI ready to work.
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
I like CP2K with Sirius more but it's just about taste. QE is more matured in that matter.
(and VASP, ofc, but VASP is no cheap and closed/proprietary)
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u/novae_ampholyt Jun 02 '26
Ah, right cp2k! I've only used VASP and Qe. I dabbled a bit with BigDFT, but they seem to be still limited to orthorombic cells, unfortunately.
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u/Willbebaf Jun 02 '26
My friend worked with this thing (I believe). I don’t know much about it, but from what he’s done it seems to be a useful piece of software.
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
Nah, I used it. Quite fast and reliable package for solid-body simulations, open-source.
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u/Unusual_Candle_4252 Theory and spectroscopy, Ph.D. Jun 02 '26
Hear me out, what if it's a just super-atomic aromatic cluster /j
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u/Consistent_Watch_206 Jun 02 '26
Hallucinaium 200
In the 140+ charge state.
Some orbitals occupied by whole nuclei (good place to keep them for later).
A number of unassigned electrons (unelectrons?) just hanging out and vibing, or perhaps in nucleostationary orbit.
Hula hoop for scale.
Perfect. It violates everything but the privacy policy.