quantumML is an open-source Python library for interacting with the materialsweb.org databases.
This repository is currently under development. To do a developmental install, download this repository and type
pip install -e .
in the repository directory.
This package requires the following:
- numpy
- ase
- dscribe
- pymatgen
- scikit-learn
Copyright (c) 2021, Jason Gibson
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.