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20032025
most citedGPAW: An open Python package for electronic-structure calculations

275 citations · 652 across the 8 of their papers we have counts for

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physics.comp-ph2020★ 19 cited

Machine Learning with bond information for local structure optimizations in surface science

Estefanía Garijo del Río, Sami Kaappa, José A. Garrido Torres +2

Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show…