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Python code to initialize the position of adsorbates in MOFs for high-throughput DFT screening workflows. Relevant details for the code can be found in the following manuscript (once published):

A.S. Rosen, J.M. Notestein, R.Q. Snurr. "Identifying Promising Metal-Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory", J. Comput. Chem. (2019). DOI:10.1002/jcc.25787.

High-throughput computational catalysis typically involves the calculation of many different adsorption energies. MAI is a tool meant to automate the process of constructing reasonable initial guesses for adsorbates in MOFs for the purposes of DFT screening workflows. For larger molecule adsorbates, check out theMOF Big Adsorbate Initializer (MBAI) by Haoyuan Chen here. For implementing a high-throughput DFT workflow, refer to ourPyMOFScreen code.

Please check out theReadTheDocs page for documentation on how to use MAI.