The prediction of material properties based on density-functional theory (DFT) has become routinely common, thanks, in part, to the steady increase in computing power and the improvement of calculation methods. However, high-throughput screening for functional materials and building libraries of materials properties may involve thousands or even millions of calculations, for which it would be impossible to manually generate input files or fix various error messages that occur during such calculations.
If you want to know how we are able screen thousands of materials using active learning and automate tools, please contact me.