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Just to provide an answer to this question, my conclusion after all this is that in general, there is unfortunately not a great answer. I likely put too many constraints on the question. As noted in " …

There are actually quite a number of tools that can be used to passivate a structure. They all work differently, and none are perfect at what they do. If you're dealing with organic molecules, these c …

It is certainly possible to develop ML models that yield more accurate results than would be possible without ML. One route to do this is through so-called "Δ-learning" where you use ML to learn a cor …

Too many references for me to elaborate on, but here's a recent example I like: "Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals" in Chemistry of Materials.

Assuming you are interested in pursuing plane-wave periodic DFT, there is a clear best answer in my opinion and that's "Density Functional Theory: A Practical Introduction" by Sholl and Steckel. For a …

Unfortunately, I don't believe such a resource exists. One should keep in mind that it's not just a matter of a single U value for every metal, of course. The "best" empirical U value will depend on t …

Yes, there are! One early example that's still in use today is the Universal Structure Predictor: Evolutionary Xtallography (USPEX) method. You can find many "success cases" on their website if you're …