Creating Machine Learning-Driven Material Recipes Based on Crystal Structure.

Determining the manner in which crystal structures are formed is considered a great mystery within materials science. Potential solutions have the possibility to be uncovered by revealing hidden patterns within the material data. Data science is therefore implemented in order to link the material data to the crystal structure. In particular, unsupervised and supervised machine learning techniques are used where the Gaussian mixture model is employed in order to understand the data structure of the materials database while random forest classification is used to predict the crystal structure. As a result, the unsupervised and supervised machine learning techniques reveal descriptors for determining the crystal structure via the materials database. In addition, predicting atomic combinations from the crystal structure is also achieved using a trained machine where the first-principles calculations confirm the stability of predicted materials. Thus, one can consider that the estimation of the crystal structure can be achieved in principle via the combination of material data and machine learning, thereby leading to the advancement of crystal structure prediction.