Calculations dataset of diatomic systems based on van der Waals density functional method

This dataset provides results obtained by first-principles calculations on diatomic systems and isolated systems based on SCAN+rVV10. All diatomic systems containing atomic species from H (Z=1) to Ra (Z=88) are considered. Calculations not only for diatomic systems but also for isolated systems are uploaded for evaluating binding energy, .

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raw_vasp_output_files [zip files (diatomic_db_raw.zip, isolated_db_raw.zip)]
These zip files contain raw output files (OUTCAR and vasprun.xml) of VASP calculations.

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parsed_dataset [Python pickle files (diatomic_df.pickle, isolated_df.pickle) and csv files (diatomic_df.csv, isolated_df.csv)]
These files contain tables of typical physical values files obtained from the VASP calculations.
The python pickle files requires python environment with pandas and pymatgen.
Files "*_df.pickle" and "*_df_protocol3.pickle" contains the same data, but they were saved with python pickle protocol 5 and 3, respectively.

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codes [diatomic_parser.zip]
Simple python scripts for parsing raw VASP output files and plotting heatmaps and a scatter plot.

本数据集提供了基于SCAN+rVV10泛函开展第一性原理计算得到的双原子体系与孤立体系的计算结果。本研究覆盖了从氢（H，原子序数Z=1）至镭（Ra，Z=88）的所有元素构成的双原子体系。为开展结合能评估，我们同时上传了双原子体系与孤立体系的计算结果。
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原始VASP输出文件 [压缩包：diatomic_db_raw.zip、isolated_db_raw.zip]
该压缩包内含VASP计算的原始输出文件（OUTCAR与vasprun.xml）。
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已解析数据集 [Python pickle文件：diatomic_df.pickle、isolated_df.pickle，以及CSV文件：diatomic_df.csv、isolated_df.csv]
上述文件包含从VASP计算结果中提取的典型物理量数据表。
其中Python pickle文件需在搭载pandas与pymatgen库的Python环境中读取。
`*_df.pickle`与`*_df_protocol3.pickle`存储的数据内容完全一致，二者分别采用Python pickle协议5与协议3进行序列化保存。
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代码文件 [diatomic_parser.zip]
用于解析原始VASP输出文件，并绘制热图与散点图的简易Python脚本。