Author Contributions Statement

Author A conceptualized and designed the algorithm, implemented the initial codebase, and prepared the original manuscript draft.
Author B contributed to the development and fine-tuning of the algorithm, performed substantial debugging and code optimization, and assisted with manuscript writing and revisions.
Author C designed and executed the performance tests, analyzed the computational results, and contributed to the interpretation of these results for the manuscript.
Author D provided essential theoretical insights, contributed to algorithm improvements, and critically revised the manuscript for important intellectual content.
Author E supervised the project, provided strategic direction in algorithm development and testing, and conducted a thorough review and final approval of the manuscript prior to submission.

Y.S. performed experiments associated with molecular synthesis, crystal growth, vapour sorption and vapour separation. K.O. and Y.S. conducted single-crystal and powder X-ray diffraction studies and structure analyses. J.-J.Z. carried out calculation studies. S.H. performed NMR analysis. C.G. and S.K. conceived the project and directed the research. All authors contributed to the writing and editing of the manuscript.