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." Submitted.
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 implementing a high-throughput DFT workflow, refer to our PyMOFScreen code.
Please check out the ReadTheDocs page for documentation on how to use MAI.