Fig. 1: Workflow for training the deep potential. | npj Computational Materials

Fig. 1: Workflow for training the deep potential.

From: Specialising neural network potentials for accurate properties and application to the mechanical response of titanium

Fig. 1

Ri is the atomic coordinate of atom i, E is the total energy of one configuration, V is the virial (stress) tensor of one configuration, fi is the force on atom i, n is the number of atoms in one configuration, DP1 is the first ensemble of trial DPs, α labels the αth DP in the ensemble, σ is the standard deviation, and ϵlo and ϵhi are two thresholds in DP-GEN.

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