This repository provides the SPICE dataset, a collection of molecular structures and properties for machine learning and molecular simulation. It includes precomputed HDF5 files for amino acid ligands, the DES370K set of small organic molecules, dipeptides, ions, PubChem compounds, solvated amino acids, water clusters, and more. The accompanying Python scripts generate these datasets from raw SDF and PDB files, performing tasks such as molecular filtering, energy computation, and solvation. The repository is primarily a data resource rather than a software application, with scripts that are tightly coupled to the specific dataset generation pipeline. It lacks dependency pinning and formal testing, but the data files are directly usable for training and benchmarking molecular models.