Interesting. I will consider that

how about an rtx3080 as an alternative. Would you say that would be the overall better choice? I am hesitant because its 50€ more expensive while having 6gb less vram and worse rasterization performance

Thank you for your detailed answer. So to make it short gpu performance and Vram doesnt matter at all if and only if the gpu doesnt have dedicated cuda cores? Or in other words its nearly impossible to run ML stuff on amd cards?

well I am not quite sure let put it that way. We also have our people (part of our working group) explicitly working on neural network potential energy surfaces for evaluation of interatomic interactions and they are quite experienced. I only have limited knowledge about how that stuff works and thats why I want to educate myself more and also its in general a fascinating topic.

Could you elaborate why I even need CUDA cores? What is so special about that?

I am a scientist working in theoretical chemistry. We have several gpu clusters but I want to get started locally on my home machine