Fig. 11: Computational time comparison between DFT calculations and prediction via trained ML model. (Top) Aluminum, (Bottom) SiGe. | npj Computational Materials

Fig. 11: Computational time comparison between DFT calculations and prediction via trained ML model. (Top) Aluminum, (Bottom) SiGe.

From: Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

Fig. 11

The DFT calculations scale \({{{\mathcal{O}}}}({{N}_{{{{\rm{a}}}}}}^{3})\) with respect to the system size (number of atoms Na), whereas, the present ML model scales linearly (i.e., \({{{\mathcal{O}}}}({N}_{{{{\rm{a}}}}})\)). The time calculations were performed using the same number of CPU cores and on the same system (Perlmutter CPU).

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