Supporting Dataset for Simulations of High Temperature Decomposition of Metal-Organic Frameworks to form Amorphous Catalysts

This dataset contains computational data supporting the research article <i>"Simulations of High Temperature Decomposition of Metal-Organic Frameworks to form Amorphous Catalysts."</i> The repository includes training data, validation scripts, quench trajectories, and analysis scripts used in the study.<b>File Format &amp; Access</b> The complete dataset is provided as a compressed <code><strong>.tar.xz</strong></code><b> </b><b>archive</b>. Users must extract this archive to access the directory structure and files described below.<b>Content Overview</b> Once extracted, the repository is organized into three primary directories covering foundational model validation, fine-tuning, and trajectory analysis:<code><strong>1-foundational_models/</strong></code>: Contains scripts for validating baseline foundational Machine Learning Interatomic Potentials (MLIPs), including MAE calculation utilities (e.g., <code>validate.py</code>, <code>array_MAE.py</code>).<code><strong>2-finetuning/</strong></code>: Includes the complete fine-tuning pipeline for MACE models. This directory houses:Training and validation datasets (<code>.xyz</code> format).Scripts for generating training sets and sampling structures (<code>gen_training_sets.py</code>, <code>training_sampling.py</code>).Fine-tuned and scratch MACE models.<code><strong>3-trajectories/</strong></code>: Contains data related to trajectory generation and analysis, including:<b>Frameworks</b>: Input structure files (CIF, XYZ) for frameworks (e.g., UiO-66, MIP-206) and guest molecules.<b>Training &amp; Finetuned Trajectories</b>: Initial 1 ns quench simulations and trajectories generated using fine-tuned MLPs.<b>Scripts</b>: A comprehensive suite of Python scripts for running quench simulations, metadynamics, and post-processing analysis.For a detailed breakdown of the file tree and specific script descriptions, please refer to the <code>README.md </code>included within the root of the extracted archive.