Dateset of "Iterative learning scheme for crystal structure prediction with anharmonic lattice dynamics"
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资源简介：
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
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Zenodo创建时间：
2026-03-31
