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 |