Fig. 3: Minimum energy paths obtained using CI-NEB method for H2 dissociative adsorption on different copper surfaces.
From: Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
Potential energy values are shown along the reaction path (Å), evaluated using DFT (red ×) and the MLIPs included in our study: MACE (yellow stars), MACE-MP (green triangles), MACE-MP-f4 10% (blue circles), and MACE-MP-f4 20% (grey squares) for H2 dissociation at Cu(111) (a), Cu(100) (b), Cu(110) (c), and Cu(211) (d) surfaces. The top-down views of the configurations at the transition states are included on the respective plots. All DFT data points included in the plot were taken from ref. 26. For Cu(100), MACE-MP predictions are beyond the shown energy scale in panel b.
