qmlspectrum

qmlspectrum is a small test-suite that uses qml package for modeling spectra as continuous functions. In this repository, we also distribute suitable datasets suitable for spectral modeling. Example input scripts collected in example_scripts show how to use the qmlspectrum test-suite.

Status

We are developing new content through collaborative efforts which will soon be collected here.

Installation

qmlspectrum can be installed using the Python package manager pip3

pip3 install qmlspectrum --user

Re-installation

You can check the recent subversion number at https://pypi.org/project/qmlspectrum/#description and compare your version using

pip3 show qmlspectrum 

To update your version, you can uninstall and re-install

pip3 uninstall qmlspectrum 
pip3 install qmlspectrum --user

Dependencies

• matplotlib, pandas, scipy, numpy, and qml
• All of these can be installed using the Python package manager pip/pip3

References

If you are using the program and the bigQM7ω dataset distributed here, please consider citing the following references.

1. bigQM7ω dataset and full-spectrum modeling

Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra
Prakriti Kayastha, Sabyasachi Chakraborty, Raghunathan Ramakrishnan (2022)

@article{kayastha2022resolution,
  title={Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra},
  author={Kayastha, Prakriti and Chakraborty, Sabyasachi and Ramakrishnan, Raghunathan},
  journal={arXiv preprint arXiv:2110.11798},
  url={https://doi.org/10.48550/arXiv.2110.11798},
  year={2022}
}

2. QML, A Python Toolkit for Quantum Machine Learning

AS Christensen, FA Faber, B Huang, LA Bratholm, A Tkatchenko, KR Muller, OA von Lilienfeld (2017) "QML: A Python Toolkit for Quantum Machine Learning, https://github.com/qmlcode/qml"

@misc{christensenqml,
  title={QML: A Python Toolkit for Quantum Machine Learning, 2019},
  author={Christensen, Anders S and Bratholm, Lars A and Amabilino, Silvia and Kromann, Jimmy C 
  and Faber, Felix A and Huang, Bing and Tkatchenko, A and von Lilienfeld, OA}
  url={https://www.qmlcode.org/}
}

Development

This test-suite is developed by Raghunathan Ramakrishnan and maintained at https://github.com/raghurama123/qmlspectrum/ and https://pypi.org/project/qmlspectrum/

Contributions from

• Arpan Choudhury
• Prakriti Kayastha
• Sabyasachi Chakraborty
• Debashree Ghosh