Run MLIPs, DFT, tight-binding all in browser!
Hi!
I have made https://tako.atom.li/, where you can run many simulations directly in browser!
It lets you run computational chemistry simulations directly in your browser. All calculations run locally on your machine, and simulation data are not uploaded to my server.
Examples:
6K atoms TiO2 crystal rendering demo.
H2O vibration frequency @ gXTB.
Since your own CPU/GPU performs the calculations, start with small systems and avoid making jobs too large.
All engines are optimized to be even faster then the Fortran counterparts on 1 core, im working on portable GPU backend and parallelization.
Currently supported models/level of theory:
MLIPs(nequix, nequip, equiformer v2 are optimized for now)
DFT at GGA/mGGA
DFT at Skala 1.1 level
Tight-binding: gXTB and GFN2 are implemented. gXTB is still very experimental, current parameters are trained to approximate gxtb binary released by Grimme group.
I'll be grateful for any suggestion.
p.s. The documentation is pure slop for now, i'm still changing things around, i'm sorry for the poor document.
p.s. The sharing feature is based on P2P sharing, my server only facilitate the handshake, all data are encrypted before transfer. Also this means you have to keep the browser active for sharing.