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Andrew S. Rosen authored Sep 26, 2018
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Expand Up @@ -7,7 +7,7 @@ A.S. Rosen, J.M. Notestein, R.Q. Snurr. "Identifying Promising Metal-Organic Fra

## What is PyMOFScreen?

High-throughput computational catalysis involving MOFs is a tricky business. Their large unit cells, diverse structures, and widely varying compositions make it challenging to achieve both a robust and high-performing workflow with little human interactions. PyMOFScreen solves this problem through multi-stage structural optimizations, a robust selection of optimization algorithms that are chosen on-the-fly, automatic error-handling, and much more. In the Snurr group, we have used PyMOFScreen to screen hundreds of MOFs using periodic DFT in a fully automated fashion.
High-throughput computational catalysis involving MOFs is a tricky business. Their large unit cells, diverse structures, and widely varying compositions make it challenging to achieve both a robust and high-performing workflow with little human interactions. PyMOFScreen solves this problem through multi-stage structural optimizations, a robust selection of optimization algorithms that are chosen on-the-fly, automatic error-handling, and much more. In the Snurr group, we have used PyMOFScreen to screen hundreds of MOFs using periodic DFT in a fully automated fashion. To automate the adsorbate construction process, refer to our [MOF-Adsorbate-Initializer](https://github.com/arosen93/mof_screen) code.

## Ready-to-Run Examples

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