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. 2022 Nov 9;9(36):2204684. doi: 10.1002/advs.202204684

Table 1.

Inflection‐point gaps as computed by ML potentials trained with DFT reference data at different functionals and as measured by experiment

MTP@rSCAN MTP@PBE MTP@PBE+TS MTP@PBE+MBD Exp. (this work)
Gr—Cu(l) gap at 1370 K [Å] 2.353 ± 0.009 2.956 ± 0.014 1.971 ± 0.003 2.119 ± 0.003 2.2 ± 0.1