Tips for master's programs

I’m about to finish my Materials Science and Engineering degree, and I’ve really enjoyed using computational techniques to study materials (molecular dynamics and Monte Carlo in my case), and I’m currently getting into DFT. If I had to choose a PhD specialism, I would choose energy storage, batteries or hydrogen storage, or even semiconductors. However, what really excites me is modelling with these tools.
I know that master’s programmes often allow you to tailor your research, and some even lead to a PhD. I’m now wondering whether a traditional materials science programme (batteries, advanced materials, etc.) would be better, where I may not get deep training in modelling, or the computational courses may be surface-level, or whether a programme specialising in computational materials science (focused exclusively on modelling/simulations) would be better. I’ve seen that some programmes focus on teaching the use of these techniques.

Any advice, personal experience or programme suggestions would be greatly appreciated!