RSU Project (v1.0.0)

RSU Project is a Python project developed by Hiraoka Group at The University of Tokyo for the scientific paper titled: Rational design of metal-organic cages to increase the number of components via dihedral angle control by T. Abe, K. Takeuchi, and S. Hiraoka. (DOI: 10.26434/chemrxiv-2024-m8m60)

This project focuses on analyzing Ring Strain per Unit (RSU), which acts as an indicator for estimating purely geometric strains in MnLn subcomponent rings in M6L4, M9L6, and M12L8 assemblies, where L is 1,3,5-tris(4-pyridyl)benzene and M indicates the metal ion that connects two L with an L–M–L angle of 90°. In the analysis, 1,3-di(4-pyridyl)benzene was used as L instead of 1,3,5-tris(4-pyridyl)benzene, and the ring strain was evaluated for MnLn rings (n = 2–4) with variable L–M–L angles. For more detailed information, please refer to the associated research paper.

 

This is the initial release with following contents: