Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach: Workflow and Data

<p>This repository contains input files, workflow scripts, and output datasets and interatomic potentials for a diverse set of metal-organic frameworks, as discussed in this <a href="https://chemrxiv.org/engage/chemrxiv/article-details/6363dbf718a8ccae675d2ac8">preprint paper</a>. In addition, we provide the scripts to compute the extended Hessian and subsequently the elastic constants using automatic differentiation.</p>