When LLMs Stop Guessing and Start Calculating
A simulation job does not care how elegant the prompt was. It cares whether the input files are valid, whether the parameters are compatible, whether the previous step produced the right intermediate state, whether the solver converged, and whether the final number actually means what the workflow says it means. This is where the romance of “AI scientists” usually meets the concrete wall of scientific computing. The model can sound like a postdoc. The machine still wants the correct INCAR tag. ...