Dateset of "Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics"

This is the dataset to reproduce figures in paper "Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics". Fig. 2: H3S/H3S_fm_150/results/plot_EV.py Fig. 3: H3S/dataset_H3S_Fig3/plot_scatter.py Fig. 4: H3S/mult_ph_plot/plot_fig4_in_paper.py Fig. 5: H3S/H3S_press_enthalpy_msim/calc_press.py Fig. 6: H3S/sscha_100_msim_plot/plot_mult_scatter.py Fig. 7: H3S/sscha_100_msim_plot/plot_en_scatter_mult_T.py Fig. 8: PdH/mult_plot_press_en_freq.py Fig. 9: H3S/cubic_60/mult_plot_error_scatter.py Fig. 10: H3S/c2c_100/mult_plot_hist_compare.py