https://github.com/comprhys/elemd
A minimal implementation of the Element-Movers-Distance using modular libraries.
Science Score: 13.0%
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Low similarity (8.4%) to scientific vocabulary
Repository
A minimal implementation of the Element-Movers-Distance using modular libraries.
Basic Info
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Metadata Files
README.md
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:
bash
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
python
from EleMD import EleMD
mod_petti = EleMD(scale="mod_pettifor")
Calculate the distance to a second object with the elemd method.
python
print(mod_petti.elemd("SrTiO3", "CaTiO3"))
Alternate chemical scales may be accessed via the "scale" argument, e.g.
python
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.
Owner
- Name: Rhys Goodall
- Login: CompRhys
- Kind: user
- Website: https://comprhys.github.io/
- Twitter: RhysGoodall
- Repositories: 22
- Profile: https://github.com/CompRhys
Working on the application of Machine Learning to Materials Discovery | PhD in Physics from the University of Cambridge
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