Fig. 11: Exploration of the configurational space of hydrogen doped Neodymium Nickel Oxide (NNO) with CASTING framework. | npj Computational Materials

Fig. 11: Exploration of the configurational space of hydrogen doped Neodymium Nickel Oxide (NNO) with CASTING framework.

From: A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery

Fig. 11

a Shows the t-SNE (t distributed stochastic neighbor embedding) plot for SOAP feature representation of the sampled metastable polymorph at different concentration of hydrogen doping and their corresponding band gap magnitudes. b the typical density of states of sampled configurations at doping concentrations of 0.25H, 0.5H, and 0.75H, respectively.

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