Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning

Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in our workflow. One main part is a DFT calculation routine to generate a dataset automatically. This part includes adatom random selection, modeling adsorption structures automatically, and a calculation of adsorption properties. It provides the dataset for the second main part in our workflow, which is a machine learning model. The inputs are atomic characteristics selected by feature engineering, and the network features are optimized by a genetic algorithm. The mean percentage error of our model was below 35%. Our routine is a general DFT calculation accelerating routine, which could be applied to many other problems. An attempt on graphene/magnesium composites design was carried out. Our predicting results match well with the interfacial properties calculated by DFT. This indicated that our routine presents an option for quick-design graphene-reinforced metal matrix composites.