Dataset and scripts for A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry

This dataset contains additional data for the publication "A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry". Its goal is to enable interested people to reproduce the citation analysis carried out in the aforementioned publication.  

Prerequesites

The following software versions were used for the python version of this dataset:

Python: 3.8.6

Scholarly: 1.2.0

Pyzotero: 1.4.24

Numpy: 1.20.1

Fitz: 1.19.1

Contents

results/ : Contains the .csv files that were the results of the citation analysis.  Paper groupings follow the ones outlined in the publication.

scripts/ : Contains scripts to perform the citation analysis.

Zotero.cached.pkl : Contains the cached Zotero library.

Usage

In order to reproduce the results of the citation analysis, you can use citation_analysis.py in conjunction with cached Zotero library. Manual additions can be verified using the check_consistency script.
Please note that you will need a Tor key for the citation analysis, and access to our Zotero library if you don't want to use the cached version. If you need this access, simply contact us.