There are high throughput DFT projects (e.g., the materials project) but (1) the calculations are very computationally expensive and (2) the search space is rea

There are high throughput DFT projects (e.g., the materials project) but (1) the calculations are very computationally expensive and (2) the search space is really large. People are doing cool stuff with ML and generative models, but it’s a pretty open research area still Also, at the end of the day, DFT is still an imperfect approximate model. Relative trends are generally more reliable than exact correspondence with experiment, and it can have system-specific systematic errors that are hard to account for in a high throughput setting