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A Computational Tool Toward Synthetic Likelihood Predictions of MOFs

New Version: Now Featuring QM and MLIP Energy Calculations!

Developed by the Materials Modeling & Design Group of the University of Crete

0. Instructions

*If all lattices exceed the limit, supercell is not created; improves speed and convergence.


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1. Please insert your file

2. Level of Theory:





3. Supercell limit (Å):