The ligands from the EXP-2D and EXP-1D series were used as positive and negative validation sets, respectively, to confirm the connection between the simulated octahedral distortion metrics and the experimental probability that a ligand successfully forms a 2D-perovskite. All positive cases (50/50) and all but one negative case (5/6) were correctly classified based on the octahedral distortion classifier. The negative misclassification was tert-butylammonium which was stable in the 2D phase during the MD simulation despite experimentally forming a 1D perovskite. Since only the stability of the 2D phase is simulated, we do not expect the classifier to predict ligands that fail to form the 2D phase owing to a thermodynamically or kinetically preferred competing phase. The overall 98% accuracy on the experimental subset (Table and) validates the MD simulation workflow and the usefulness of the octahedral distortions as prediction features.