Supplementary materials for "Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix"

Supplementary materials for "Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix"

by X. Shao, L. Paetow, M. E. Tuckerman and M. Pavanello

The QMLearn software

A current snapshot of the QMLearn software is available on GitLab at https://gitlab.com/pavanello-research-group/qmlearn. Video tutorials and other examples (including Jupyter Notebooks) are available at http://qmlearn.rutgers.edu

Data availability

We share all training/test sets and notebooks needed to reproduce Table II and Figures 1-7. For all figures,  we provide Jupyter notebooks and the needed data to exactly reproduce the figures. Trajectory files for all IR spectra are shared. The collection of all materials is available in this dataset.

The QMLearn version used for this work is 0.0.1.

Specific QMLearn dependencies and their version used for all calculations are listed as follows:
 - ase           (3.22.1)
 - h5py          (3.7.0)
 - numpy         (1.23.1)
 - pyscf         (2.0.1)
 - scikit-learn  (1.1.1)
 - scipy         (1.8.1)