Fig. 5: Computational time for 100 MD steps calculations as a function of the number of atoms in the simulated BaTiO3 supercell, using the effective Hamiltonian (Heff), MLFF, deep potential MD, and ab initio MD (AIMD). | npj Computational Materials

Fig. 5: Computational time for 100 MD steps calculations as a function of the number of atoms in the simulated BaTiO3 supercell, using the effective Hamiltonian (Heff), MLFF, deep potential MD, and ab initio MD (AIMD).

From: Active learning of effective Hamiltonian for super-large-scale atomic structures

Fig. 5

The tests are performed on the Intel(R) Xeon(R) Silver 4210R CPU using one core, except for the AIMD simulation, which is performed on the Intel(R) Xeon(R) CPU E5-2680 v3 CPU using 24 cores.

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