Fig. 4 | npj Computational Materials

Fig. 4

From: A high-throughput framework for determining adsorption energies on solid surfaces

Fig. 4

Atomate workflow for calculating adsorption energies: this workflow is generated in the atomate software package from structure, VASP parameters, and adsorbate configuration inputs. The workflow begins with a stress-based structure optimization that branches into ionic relaxation of slab and adsorbate geometries. In each task, the results of the VASP simulation are either stored in a database or output to the filesystem in a JSON document

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