Published January 15, 2023
| Version v1
Dataset
Open
Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach: Workflow and Data
Authors/Creators
- 1. Ghent University
Description
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 preprint paper. In addition, we provide the scripts to compute the extended Hessian and subsequently the elastic constants using automatic differentiation.