Datasets used for AutoSolveX: automated batch structure solution, initial refinement and guest screening from diffraction data

AutoSolveX is a Python-based automated pipeline with a graphical user interface for batch structure solution, initial refinement, and Q-peak-based screening and placement of guest molecules in porous materials. The source code and tutorial are available at GitLab: https://gitlab.com/sofiia.butonova/autosolvex The preprint is available at ChemRxiv: https://chemrxiv.org/doi/full/10.26434/chemrxiv.10002125/v2 Data information Dataset 1: five electron-diffraction structures Dataset 2: Co-MOF-74(I) seven datasets Dataset 3: Eighteen deposited MOF-520 SCXRD datasets containing 17 different guest molecules