Fig. 3. Plots illustrating a projection of the malonaldehyde IRC structures in reduced dimensional space. (a) A two-dimensional plot of the top two and (b) top three principal components of the malonaldehyde system using squared interatomic distances as input to PCA. (c) The proportion of the variance in the IRC data for each individual principal component. In this case, two principal components describe over 99% of the total variance in the data.
