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