ElMD is a method of measuring the chemical similarity between compositions based on the optimal transport of chemical ratios from one to another along a chosen chemical scale. It is well observed that the standard measure of distance between vectors (the Euclidean distance) does not align with chemists understanding when used as a metric for chemical similarity due to the sparsity of composition vectors. The Earth Movers Distance shows a much stronger alignment with chemists judgement of similarity.

The details may be found in our paper on ChemArxiv

The complete code may be found on github


We reccomend installation via pip

pip install ElMD


from ElMD import ElMD

x = ElMD("CaTiO3")