rare_earth_complexes_data.zip

This dataset contains the 3D geometries and computed quantum chemical energies for a library of rare-earth complexes (RECs), focusing on hydroxypyridinone (HOPO) and catecholamide (CAM) derivatives. The dataset was generated to support the training and evaluation of equivariant neural networks for predicting metal-ligand binding energies.<b>Content:</b> The archive contains individual XYZ files for each complex, which include the atomic coordinates and the final computed energy properties. This data supports the findings presented in the manuscript "Toward Accelerating Rare-Earth Metal Extraction Using Equivariant Neural Networks."