Fig. 1: Per-site properties. | npj Computational Materials

Fig. 1: Per-site properties.

From: Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning

Fig. 1

Structures for (a) bulk CaMnO3, b CaMnO3 (111) surface, and (c) PSII with Mn atoms colored by d-band center (eV vs. Fermi level) and the active site circled with a black dashed line. The structure for PSII is taken from Lohmiller et al., and a single self consistent field cycle is done to extract band centers69. d–g Site-level material descriptors relevant for atom-by-atom catalyst designs, including O 2p-band center, M d-band center, atomic vibration frequency, Bader charge, and magnetic moment. Schematic of the model architecture for (h) predicting and leveraging per-site properties to (i) ultimately learn binding energies. The explicit mapping between local environment and site property is made evident by following oxygen atom i and ii, which have different local environments leading to different convolved representations and site properties.

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