Density Functional Theory data of Ag atomic size clusters and gas pollutant (CO, CO2, SO2) hybrids

This dataset consists of Density Functional Theory (DFT) data (coordinates, energies and forces for each configuration) that were generated during the study Active Learning of "Atomic Size Gas/Solid Potential Energy Surfaces via Physics Aware Models" by Nikolaos Patsalidis et al.. This study presents an active learning algorithm which actively explores new regions of potential energy surfaces of atomic size systems. During this exploration single point DFT calculations are performed for new structures of the systems under study. Here, there are data of Ag atomic size clusters and gas pollutant (CO2, CO, SO2) hybrids.