Pyrrole-azaphenacene-structures

This repository holds the predicted crystal structures and associated properties for Pyrrole azaphenacene crystals. The full scientific publication in association with this dataset can be found on the Chemrxiv:

https://chemrxiv.org/articles/The_Interplay_among_Molecular_Structures_Crystal_Symmetries_and_Lattice_Energy_Landscapes_Revealed_by_Unsupervised_Machine_Learning_A_Closer_Look_at_Pyrrole_Azaphenacenes/9037481

Naming of the folder follows the molecule numbering scheme as shown in Fig. 1 of this paper. Inside each folder, all crystal structures are given in an extended XYZ file format (see https://libatoms.github.io/QUIP/io.html#module-ase.io.extxyz). A separated data (.dat) file is included which list the following properties for each crystal structure:

ID | LATTICE ENERY (in KJ/mol) | DENSITY (in g/cm^3) | Z' value (1 or 2)