Science, technology, engineering, and mathematics (STEM) disciplines commonly illustrate 3D relationships in diagrams, yet these are often challenging for students. Failing to understand diagrams can hinder success in STEM because scientific practice requires understanding and creating diagrammatic representations. We explore a new approach to improving student understanding of diagrams that convey 3D relations that is based on students generating their own predictive diagrams. Participants' comprehension of 3D spatial diagrams was measured in a pre‐ and post‐design where students selected the correct 2D slice through 3D geologic block diagrams. Generating sketches that predicated the internal structure of a model led to greater improvement in diagram understanding than visualizing the interior of the model without sketching, or sketching the model without attempting to predict unseen spatial relations. In addition, we found a positive correlation between sketched diagram accuracy and improvement on the diagram comprehension measure. Results suggest that generating a predictive diagram facilitates students' abilities to make inferences about spatial relationships in diagrams. Implications for use of sketching in supporting STEM learning are discussed.