Fig. 2: Zero-shot density prediction mean absolute error of the QM9 model and timings on a water cluster dataset. | Nature Communications

Fig. 2: Zero-shot density prediction mean absolute error of the QM9 model and timings on a water cluster dataset.

From: Image super-resolution inspired electron density prediction

Fig. 2

Representative molecular configurations of a three-water cluster and a thirty-water cluster are shown. The ResNet timing was performed using one A100 GPU, and the DFT timing was performed on one compute node with 28 cores [CPU model: Intel(R) Xeon(R) E5-2680 v4 @ 2.40GHz]. The computational cost of ResNet grows linearly with the system size due to the increasing box volume, where we maintain a constant margin around the actual extent of the atoms. Source data is provided as a Source Data file.

Back to article page