Fig. 5: Comparison of MAE of forces, MD stability, and running speed on small molecules. | npj Computational Materials

Fig. 5: Comparison of MAE of forces, MD stability, and running speed on small molecules.

From: Cartesian atomic moment machine learning interatomic potentials

Fig. 5

The forces MAE, stability, and running speed are normalized by their maximum values for easier visualization. All numerical values are provided in Table S2 in the SI. Error bars indicate the standard deviation from five MD runs using different starting atomic positions. Computational speed is measured on a single NVIDIA V100 GPU.

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