Fig. B.1.
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Comparison of the relative energies of the optimized structures of all nanosilicates in the set used in Zeegers et al. (2023), as calculated using DFT and the FF used in the NAGGS simulations. The DFT calculations employed the PBE0 functional (Adamo & Barone 1999) and a Tier1/tight basis set based on all-electron numeric atom-centered orbitals (Jensen et al. 2017), as implemented in the FHI-AIMS code (Blum et al. 2009).
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