DFT_structures

DFT Cluster structure dataset from calculations

• bare - 4 bare clusters (no CO)
• single_CO - 69 clusters with 1 CO adsorbed each
• multiple_CO
  • 26 clusters with more than 1 CO adsorbed each
  • 21 structures in the training set (Pd4, Pd7 and Pd20)
  • 5 structures in the testing set (Pd9, Pd13, Pd15)

In each iteraction folder,

• CONTCAR of DFT structures
• the folder png contains the visualization of DFT structures