This tool is developed to faciliate the search of convex hull of multi-component systems using the Bayesian-optimized cluster expansion models. The theoretical framework is formulated in our paper on npj Computational Materials entitled Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys.
The tool contains a series of acquisition functions based on the predicted energies and uncertainties of the Bayesian-Gaussian cluster expansion models.