Data and scripts for the "Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" paper.

<p dir="ltr">Supplementary data and examples for geometry optimizations and transition-state searches using the AIMNet2-Pd MLIP to reproduce the results described in the paper:</p><p dir="ltr">Anstine D, Zubatyuk R, Gallegos L, Paton R, Wiest O, Nebgen B, et al. The ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-n36r6</p><p dir="ltr">For the main code, please see our GitHub https://github.com/isayevlab/aimnetcentral</p>