To ensure high-quality crystal structures for the pre-training dataset of MCRT, we selected 706,126 molecular structures from the Cambridge Structural Database (CSD) database , pre-filtered to satisfy the following criteria: (i) only structures with fully determined three-dimensional coordinates were included to ensure comprehensive spatial information; (ii) only structures with an R factor of 0.1 or less were included to ensure high-quality refinement and accuracy of the crystal structures; (ii) structures exhibiting any form of disorder were excluded to avoid complications in subsequent analysis and to maintain data consistency; (iv) only structures without reported errors were included; (v) we excluded polymeric structures, such as metal-organic frameworks, focusing solely on discrete molecular crystals; (vi) only single crystal structures were considered, ensuring higher precision in the determination of atomic positions. This robust pre-filtering process was crucial to ensure the robustness and reliability of our subsequent analysis and training.