EleMD

A minimal implementation of the Element-Movers-Distance using standard libraries.

This repository provides an implementations of the Element-Movers-Distance as described in the paper "The Earth Movers Distance as a metric for the space of inorganic compositions".

Installation

To install:

git clone https://github.com/CompRhys/EleMD
cd EleMD
python setup.py sdist
pip install -e .

Usage

For simple usage initiate an object with a chemical scale

from EleMD import EleMD
mod_petti = EleMD(scale="mod_pettifor")

Calculate the distance to a second object with the elemd method.

print(mod_petti.elemd("SrTiO3", "CaTiO3"))

Alternate chemical scales may be accessed via the "scale" argument, e.g.

atomic = EleMD(scale="atomic")

Disclaimer

This code is designed to mimic the functionality of this reference implementation https://github.com/lrcfmd/ElMD. We do not have any involvement in the development of that code nor any claim to the idea of the element-movers-distance.

This is research code shared without support or any guarantee on its quality. However, please do raise an issue or submit a pull request if you spot something wrong or that could be improved.