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

[u/Entphorse]

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

[u/Historical-Mix6784]

But like… why? 

[u/Entphorse → u/Historical-Mix6784]

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

[u/Entphorse → u/Historical-Mix6784]

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

[u/Historical-Mix6784 → u/Entphorse]

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

[u/Entphorse → u/Historical-Mix6784]

Thank you!

[u/zacyivk]

AI slop

[u/glvz → u/zacyivk]

Validated ai slop tho which at least makes it usable

[u/zacyivk → u/glvz]

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

[u/Competitive_Window75 → u/zacyivk]

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

[u/Entphorse → u/Competitive_Window75]

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.

[u/glvz → u/zacyivk]

Thar I agree with r a lot.

[u/glvz]

How long did this take you?

[u/Entphorse → u/glvz]

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

[u/Entphorse]

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