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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 …

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 …

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 …

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 " …

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.

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 …

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 …