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.

本数据集为论文《面向材料科学与化学的机器学习密度泛函理论深度解析》（A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry）提供补充数据，旨在帮助感兴趣的研究者复现前述论文中开展的引文分析工作。

前置依赖：本数据集的Python实现版本需使用以下软件版本：
Python: 3.8.6
Scholarly: 1.2.0
Pyzotero: 1.4.24
Numpy: 1.20.1
Fitz: 1.19.1

内容说明
results/ 目录：包含引文分析生成的逗号分隔值（Comma-Separated Values，CSV）格式结果文件，论文分组规则与前述论文中设定的保持一致。
scripts/ 目录：包含用于执行引文分析的脚本文件。
Zotero.cached.pkl 文件：包含缓存的Zotero文献库。

使用方法
若需复现引文分析的结果，可借助citation_analysis.py脚本结合缓存的Zotero文献库完成操作。可通过check_consistency脚本对手动补充的内容进行一致性校验。
请注意，开展引文分析需配置洋葱路由（Tor）访问密钥；若不使用缓存版本，则需获取我们的Zotero文献库的访问权限。如需获取访问权限，请直接联系我们。