Amine functionalization refers to the attachment of amines to the open metal sites of the MOF. This can be physically realized by soaking a M 2 (dobpdc) preparation in amine solution . There are different classes of amines being studied for carbon capture applications, most commonly diamines (wherein the molecule has two amine groups) and tetramines (wherein the molecule has four amine groups). This enhanced capability comes with an increase in complexity and size of the search space. The need to predict, from first principles, the structure of a hypothetical MOF + amine combination is thus crucial for material discovery.