Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach: Workflow and Data
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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.
创建时间：
2023-01-16
