An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction - Associated Data

This dataset contains the data to be shared associated with the publication 'An Adapted Similarity Kernel and Generalised Convex Hull for Molecular Crystal Structure Prediction' . The dataset contains a zip file of SHELX res files containing predicted structures of the molecule DAP, an associated .csv file providing brief details of the predicted structures and a .txt file detailing calculated DFT single-point energies of chlorpropamide crystal structures.