Fig. 1: Sketch illustrating the interpolation of quantum-mechanical simulations by machine learning. | npj Computational Materials

Fig. 1: Sketch illustrating the interpolation of quantum-mechanical simulations by machine learning.

From: Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

Fig. 1

The horizontal axis represents chemical or materials space, the vertical axis the predicted property. Instead of conducting many computationally expensive ab initio simulations (solid line), machine learning (dashed line) interpolates between reference simulations (dots).

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