all_crystals.xyz: This file contains the relaxed geometries and properties for 2'707 organic crystals. Each entry contains the following information: total energy from QE in Ryd (dft_energy_ryd), binding energy (dft_cohesive_energy_relaxed_configs_ryd), CCDC ID (CCDC_ID), index in the file (crystal_idx) and index of the corresponding molecules in the molecule file (mol_indices). Each atom carries the corresponding information: position, atomic number (number), index of the corresponding molecule (mol_indices), index within the corresponding molecule (atom_index_in_mol), and the index of the corrsponding unique molecule (unique_mol_index). all_relaxed_molecules.xyz: This file contains the relaxed geometries and properties for 3'242 organic crystals. Each entry contains the following information: total energy from QE in Ryd (dft_energy_ryd), index in the file (molecule_idx) and index of the corresponding crystal in the crystal file (crystal_idx). all_relaxed_molecules_tagged.xyz: This file contains the relaxed geometries and properties for 3'242 organic crystals. Each entry contains the following information: total energy from QE in Ryd (dft_energy_ryd), index in the file (molecule_idx) and index of the corresponding crystal in the crystal file (crystal_idx). This file also contains in the info the entries motif_indices and motif_names, which tell which atoms belong to which motifs, as determined by SMARTS pattern matching. chemiscopes/: Chemiscope files uploaded to molmotifs.matcloud.xyz. pseudo/: pseudopotentials used for all DFT-PBE-D2 calculations