It turns out that the domain between Angstroms (where we can computationally model atomic interactions accounting for quantum effects) and Milli (where standard Newton's laws and therefore mechanical engineering tools can be used) is a vast computational desert.
Most properties that affect bulk material properties happen to be developed in the micro-domain (note the photographs in the article) and almost 20 years after I've left the field, I don't believe there's still any rigorous "first-principles" based computational approach yet. In other words, materials are not uniform in the micro domain and this is where materials properties develop.
So materials research process becomes hypothize, create material batch, test it 20 ways, rinse and repeat for a slightly different composition or process
Even the software mentioned in the article (thermo-calc) is primarily empirical with some very smart extrapolations and modeling added (note the first step is experimental data capture [1]. It definitely is a massive step forward from when I was in the field but definitely not first principles based modeling.
[1] https://thermocalc.com/about-us/methodology/the-calphad-meth...