Supporting data for "Computational Modelling Workflows for Metal-Organic Polyhedra in The World Avatar"

Data supporting the article "Computational Modelling Workflows for Metal-Organic Polyhedra in The World Avatar" Contents: 1_expt_benchmark: data from optimising MOP Assembler structures of known MOPs and comparing inner cavity diameter, average window diameter, and radius of gyration against the corresponding experimental values 2_geom_opt_hypothetical_mops: data from optimising 1518 hypothetical MOP Assembler structures and analysing cavity diameter, average window diameter, radius of gyration, and atom coordinates RMSD to initial structures 3_urea_host_screening: data from screening optimised MOPs for potential hosts for a guest urea molecule code: the twa python package code version and the code for optimising the host-guest system query_MOP_calculation_data_tutorial.ipynb: python notebook demonstrating how to interact with the MOPs calculation data stored in The World Avatar using the twa python interface