In curating our training data, we aimed to construct a compact collection of DFT calculations that cover organic molecules, Pd complexes, and reactions occurring at active Pd sites. Our initial training set of molecular and complex geometries was constructed using two data sources. First, we extracted charged and neutral molecules containing up to 20 non-hydrogen atoms from the ChEMBL database. We constructed conformational ensembles of these species by applying the torsion driving protocol implemented in the OpenEye OMEGA software to extensively sample intramolecular geometries. These conformer ensembles were further extended by generating nonequilibrium geometries with constrained molecular dynamics at 300 K with a force constant of 0.02 Ha/AÅ using the GFN-FF 60 potential energy surface for sampling efficiency. Out of a total of 200M generated conformations, 866k were selected by screening the diversity of learned atomiclevel embeddings by the pre-trained AIMNet2 model. The second component of the dataset was based on 9212 Pd-containing complexes extracted from the Cambridge Structural Database, where molecules were restricted to be less than 100 atoms in size and pass basic structural tests (no disorder, all H-atoms resolved, no polymeric structures). Similarly, we extended the set of molecular conformations of Pd complexes using GFN-FF constrained molecular dynamics to 59k total non-equilibrium conformations.