u/Dry_Inspector_7792

About 3 years ago while I was in college I decided to start self-studying Biochemistry, but quickly in my journey I realized that the existing sim software out there just didn't cut it for me (either too expensive, too slow, too inaccessible, or maybe I'm just stubborn idk). So I did what any madman would do and started building my own XD.

It's still nowhere near where I plan for it to be, but https://biowareendeavors.com/ is where I am now. It matches Psi4 calculations very very closely, and offers about a 10x speedup on "comparable" hardware (hard to compare hardware between CPU and GPU codes). Everything is ran in the browser and it runs on cloud GPUs. Currently it can be used for point solves, geometry optimization, and BOMD sims. Near linear compute scaling with system size is in active development.

A demo video is linked here, I was just wondering what peoples initial thoughts were on this. Is this something you'd find useful? Would you scrap the browser UI and just want an API or code you can run locally? What features not currently offered would make this useful to you?

Like I said this is nowhere near where I plan for it to be, this is just where we are now having picked up my first QM textbook three years ago :). I built this as a personal tool, but if I can share it and make it useful for others too then I mine as well.

reddit.com
u/Dry_Inspector_7792 — 9 days ago