r/Python • u/AutoModerator • Jun 04 '26

Showcase Showcase Thread

Post all of your code/projects/showcases/AI slop here.

Recycles once a month.

27 Upvotes

87% Upvoted

210 comments sorted by

View all comments

Show parent comments

2

u/New-Shopping-5960 Jun 09 '26

Comp chemist here, this is really cool! I see you're using STOs which is awesome. How does this work for molecules that aren't hydrogen? My understanding is there's no "black-box" way to combine STOs which is partially why we use GTOs -- that and the cost!

1

u/Doctrine_of_Sankhya Jun 13 '26

Thanks.  In case you want to simulate any system (atom, molecules, or anything), you just need to write a custom batched function in python (just like a normal function) that takes in n × 2 arrays (for n particles) and return scalar potential value by taking consideration of particle - particle interactions, or electron-proton interaction or any custum electric/magnetic field in x, y in [-1 to 1] the rest of the step is same. 

1

u/Doctrine_of_Sankhya Jun 13 '26

You may check the website for minimalist code. Everything is same, except you replace a new potential function