Figure3

From: Machine learning assisted crystal structure prediction made simple

Figure 3. Application of machine-learning models in CSP. (A) Representation of atoms in machine-learning models. Reproduced with permission^[107]. Copyright 2018, American Physical Society; (B) Neighbor search using Voronoi tessellation and construction of a global periodic graph. Reproduced from Ref.^[108]. CC BY 4.0; (C) Representation of bonding between atoms in machine-learning models. Reproduced from Ref.^[109]. CC BY 4.0; (D) Architecture of crystal graph convolutional neural network. Reproduced with permission^[107]. Copyright 2018, American Physical Society; (E) Architecture of the neural network used in machine-learning force fields. Reproduced from Ref.^[110]. CC BY-NC 4.0; (F) VAE for stable structure generation. Reproduced from Ref.^[111]. CC BY-NC 4.0. CSP: Crystal structure prediction; VAE: variational autoencoder.