Mechanochemical disassembly pathways of self-assembled PdnL2n supramolecular architectures

This Zenodo record contains data associated with the paper “Mechanochemical disassembly pathways of self-assembled PdnL2n supramolecular architectures.” It includes the fine-tuned Universal Model for Atoms S (UMA-S-PdN) provided as a PyTorch checkpoint (.pt), as well as training/validation/test datasets in ASE LMDB format (.aselmdb). Example trajectories for the two systems studied in this work are provided in XYZ format (.xyz) and include every 100th frame from the original trajectories. Minimal Python code is included to load the .aselmdb files.