Fig. 1: Schematic illustration of neural network kinetics (NNK) framework. | Nature Communications

Fig. 1: Schematic illustration of neural network kinetics (NNK) framework.

From: Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Fig. 1

a The on-lattice structure and chemistry representation of the entire system. A vacancy and its local atomic environment are encoded into a digital matrix (neuron map). b NNK framework consists of a neural network that outputs vacancy migration barriers, and a neuron kinetics module that implements neuron jump (diffusion jump) based on kinetic Monte Carlo (kMC). See “Methods” for details on neuron kinetics. Vacancy jumps and chemical evolution are efficiently modeled by swapping of neurons and neuron map evolution.

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