Structures of Zinc imidazolate polymorphs generated via crystal structure prediction.

A dataset containing structures of zinc imidazolate, generated via ab initio crystal structure prediction. The training, testing and validation files are provided in .xyz format, along with the .mlp files containing the machine-learned interatomic potentials (MLIPs) trained on atomic force and energy data. The Chemiscope file is provided for data visualization, via www.chemiscope.org platform. Alternatively, individual crystal structures are provided in RES file format. These files can be opened in all major structure visualization programs, e. g. CCDC Mercury or VESTA. The Chemiscope_data_table.csv file contains main characteristics of the predicted structures, including relative energy, calculated porosity characteristics and network topologies. Finally, the dataset includes output files from periodic DFT optimizations of 982 structures that were classified as likely synthesizable. Those are found in the DFT_output.zip file. For each crystal structure we have included a .castep output file in text format; out.cell file with cell parameters and atom coordinates for the optimized structures; out.cif fie with the optimized coordinates that can be opened in Mercury or Vesta.