Please do!
>I really want to work on the tooling side for atomic simulation [...]
Please do x2. That's how I started with this.
With respect to simulations, become as good as you can with the methods that enable them. ODEs, PDEs and how to compute (well ... approximate) them. Spend some time making sure you understand the math properly. You don't need to spend ages here, most of the equations used in the field involve no more than three variables. The trick is in how you solve them, but solvers already exist, ofc.
Write your own FEM solver, this is a must. It's not going to be SOTA, but you'll get a good feel for all the fundamentals. Then you can move on to using whichever you need/want because you'll understand what they do. (I used deal.ii a lot, but there are many more good ones out there).
I would recommend you work with C/C++ instead of Python (ofc. you can do both). The reason for this is that you'll kill two birds with one stone by getting a good sense of how a computer actually executes things. Python is too abstracted away from that, and in this particular field, you really need to know what the hardware is doing and how.
Then move into GPUs. Actually, if you can write this FEM solver in something like CUDA or JAX, you will kill three birds with one stone.
I would then try to join a research group doing this, even if it's for free, only a couple months. My personal preferred niche is what is now called morphodynamics. Just approach any of these groups and tell them "Hey, I'm good with CUDA/JAX, I wrote this solver, I made this small simulation, I'm interested in doing biological simulations and want to learn more", 8/10 will say yes, there aren't many people out there with this skillset, it's not crowded.
I mentioned "even if it's for free", the thing is, everyone says yes to free, lol. Your goal is to get one paper out there with your name on it. It doesn't have to be your own idea/project, just help them build whatever they're doing and make sure your name is there. Then ... you're pretty much in. You can stay there or go to a different group, but now you can say "hey I worked on this project, here's the paper, I can do X" and you take it from there. :D
If you want to be in touch email me hn @ moralestapia . com. My profile seems empty bc. our friend @dang hid it, but just send me an email.