Fig. 9: Exploring 2D polymorphs with CASTING.
From: A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery
a The convergence of MCTS optimizer for the sampling of Hexagonal Boron Nitride (h-BN). b It shows the global minima of h-BN obtained by MCTS. c Comparison of the global minima obtained by MCTS to that of known global minima of h-BN in terms of pairwise distance between the atoms. d The convergence of MCTS optimizer for the sampling of Graphane (CH). e This shows the global minima of Graphane obtained by MCTS. f Comparison of the global minima of Graphane obtained by MCTS to that of known global minima in terms of pairwise distance between the atoms.
