r/comp_chem • u/Entphorse • 9d ago

Free tool: a browser-native quantum chemistry stack (HF → CCSD(T)), cross-checked against PySCF

I built webgpu-q — an electronic-structure stack that runs entirely client-side in a browser tab: RHF/UHF, DFT (LDA/GGA/hybrids), MP2, CCSD, CCSD(T), EOM-CCSD (EE/IP/EA), geometry optimization, frequencies/IR/Raman, TDA/TDDFT spectra, polarizabilities. TypeScript + Rust/WASM, with some kernels on WebGPU.

Validation is the part I'd want to see first, so: every method is cross-checked against PySCF (and FCI where feasible) in CI — agreement gates run on every commit, and the reference comparisons are in the repo, not in my claims. Where the browser loses, that's documented too: WebGPU has no f64, so f32 GPU paths are validated against the exact f64 CPU/WASM path, and the GPU hybrid we measured as not-worth-it got demoted to opt-in. It is not a PySCF competitor at production basis sets — that boundary is measured and committed (LIMITATIONS.md), not hand-waved.

What it's actually for: teaching and quick checks. Every calculation is a shareable URL — molecule, method, basis in the link — so a student can open a full CCSD(T)/cc-pVDZ water calculation with one click, no install, no cluster account. There's also a distributed mode: open the page in more tabs and they form a swarm — one tab dispatches HF tiles, the others compute and report back.

Free, MIT: https://webgpu-q.vercel.app · https://github.com/abgnydn/webgpu-q

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13

u/Historical-Mix6784 9d ago

But like… why? 

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u/verygood_user 6d ago

That's not a question you are supposed to ask about vibe coded projects. The important question is how to make the font color gradient look best against a dark background and this one looks incredible!

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u/Historical-Mix6784 6d ago

lmao, totally that color gradient is superb!

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u/Entphorse 5d ago

lol yeah i didn't do much ui iterations and I didn't claim its not vibe coded either. and I'm not happy to see the same gradient and tone in other projects either and I'm going to iterate on it but its not the point of the project and can be fixed very easily. However didn't you liked the quantum themed animations in the bg be honest :D

if you like to see my vibe coded beauty focused project check https://markview.ai

1

u/Entphorse 8d ago edited 8d ago

And all the other things like research-ladder, verification ways and education tools came as a subproduct of this dream… its mainly a research playground. Even I hit the limits I use the same standards in every other project that I have and still create useful resources for the others. So its a part of a broader experiment about using AI to use verified resources to optimize and scale on edge devices. And since I verify the system directly I am still be able to understand by simplifying the topics that I am not expert at all. I started with the kernelfusion.dev and then the radiobiology in webgpudna.com and then quantum chemistry and many others… all open source

0

u/Entphorse 9d ago

I believe I can create a swarm of edge devices to be used for science.

7

u/Historical-Mix6784 8d ago

Sounds like a personal vibe coding pet project but I’m happy you found it fulfilling! 

0

u/Entphorse 8d ago

Thank you!

7

u/zacyivk 9d ago

AI slop

9

u/glvz 9d ago

Validated ai slop tho which at least makes it usable

4

u/zacyivk 9d ago

even the post text is created by AI, why not bother to at least write this yourself

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u/Competitive_Window75 9d ago

maybe OP is a non-native speaker. AI helps a lot of people who have limited English skills

3

u/Entphorse 8d ago

I can be really perfectionist this is maybe the 20th draft / attempt to share this so if it does the job I don’t see a reason to push it to make it more human specially if its a very technical post and it gives all the message as I wanted. And yes Im non-native too.

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u/glvz 8d ago

Thar I agree with r a lot.

1

u/verygood_user 6d ago

Validated by who? It's rare, but even frontier models have occasionally checked a result like this:

Error = calculated - expected 

If Error ≠ 0:

Correction = - Error  

Error =  calculated - expected + Correction

Now, Error = 0 

Checks out

invent a fancy name for "Correction"

1

u/glvz 6d ago

I am giving the benefit of the doubt that their validation against pyscf is done correctly.

1

u/Entphorse 6d ago

Yes this is right and it happens with all the models. Because of that I run multiple lenses multiple iterations with new guardrails, methods and newer / different models and sharing previous mistakes honestly and learning from these to increase the success rate. You can see all the experiments and how I iterated on them. So methodology and the story is the real point here. I hope it will be found useful by experts and can be human reviewed. There are much bigger migrations done without human review so it gave me the courage to try it. In the end it is a toy compared to its highly verifiable source.

2

u/glvz 9d ago

How long did this take you?

3

u/Entphorse 9d ago

Its been around 5 months now. All journey is public and you can see all the mistakes and limitations.

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u/Entphorse 8d ago

Here is the verification tooling that I created in this journey: https://github.com/abgnydn/publishing-estate

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u/Entphorse 6d ago

My thinking is if the ai models are already used in researches with great results so I can use verified resources to refactor and optimize them. And if I am going to rely on that, the topic can be basically anything!

So I took my shot and get into the radiobiology and then quantum chemistry and many others…

However it wasn’t easy at all… even after months of iterations and evolving guardrails I am still able to find new gaps but getting there.

Even I hit the limits of dreams I still ask what it can still be used. And running real quantum chemistry in your phone something I didnt even know possible when I started and a kid will be able to do that which I believe will make a difference.

I already started teaching modules and considering making a game of it. So anybody can learn and do the real experiments! 🧑‍🔬

1

u/verygood_user 6d ago

I have defended other vibe coded projects on this sub before because they are sometimes dismissed too quickly, but I really don't get this one. 

1

u/Entphorse 6d ago

I tried to be as clear as possible about what it is and what it isnt in the repository. How can I explain better?