Fig. 2: MCTS working as crystal structure optimizer.
From: A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery
a Workflow showing the various stages of MCTS deployed as a crystal structure optimizer constructing a tree search starting from a random or a relaxed configuration as a single node. b Four different types of perturbation move imparted on a crystal structure in a node as an offspring crystal is created from a parent. c ‘Depth Scaling’ scheme, implemented as decreasing radius of hypersphere as the depth of the search tree increases.
