How are chemically homogeneous clusters achieved? The key is in the dissimilarity metric used to compute distances between compounds. Recently, ElMD was developed based on Earth Mover's or Wasserstein Distance; ElMD calculates distances between compounds in a way that more closely matches chemical intuition. For example, compounds with similar composition templates (e.g. XY 2 as in SiO 2 , TiO 2 ) and compounds with similar elements are closer in ElMD space. In other words, clusters derived from this distance metric are more likely to exhibit in-cluster homogeneity with respect to material class which in turn allows in-cluster density estimation to be used as a proxy for novelty.