sac_ml

We conducted Density Functional Theory (DFT) simulations on pristine carbon cavities decorated with heteroatoms in various carbon/heteroatom ratios. They are located in N_carbons, S_carbons, and P_carbons repositories. Subsequently, we synthesized Single Atom Catalysts in doped-carbons that are contained in M_N_SACs, M_S_SACs, and M_P_SACs repositories.

To evaluate the performance of machine learning algorithms in predicting the stability descriptor E DFT ads, we generated interactive parity plots for the two high-performing algorithms: Random Forest Regression (RFR) and regression with Bayesian Machine Scientist (BMS). These plots, parity_plot_rfr_m_logocv.html and parity_plot_bms_m_logocv.html, respectively, were derived from the Metal-Leave-One-Out Cross Validation (M-LOGOCV) technique.

The interactive parity plots offer valuable visualizations, allowing a direct comparison between the machine learning predictions and the DFT data. They are especially beneficial for bimetallic systems, providing essential insights for the design and development of efficient catalysts across various applications.

CC-BY-4.0

The original dataset source can be reviewed here
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
/Plots parity_plot_bms_m_logocvMinotaki, Maria------
/Plots parity_plot_rfr_m_logocvMinotaki, Maria------
thumbnail.jpeg/S_carbons/tr_C4S1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--622.25911823; eV
thumbnail.jpeg/S_carbons/tr_C4S1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--622.69932398; eV
thumbnail.jpeg/S_carbons/tr_C4S1 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--622.69934549; eV
thumbnail.jpeg/S_carbons/tr_C4S1 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--622.71588279; eV
thumbnail.jpeg/S_carbons/tr_C4S2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--619.65223364; eV
thumbnail.jpeg/S_carbons/tr_C4S2 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--620.45369045; eV
thumbnail.jpeg/S_carbons/tr_C4S2 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--620.45368358; eV
thumbnail.jpeg/S_carbons/tr_C4S2 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--620.42747998; eV
thumbnail.jpeg/S_carbons/tr_C4S0 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--616.86162595; eV
thumbnail.jpeg/S_carbons/tr_C4S0 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--618.04038779; eV
thumbnail.jpeg/S_carbons/tr_C4S0 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--618.04037826; eV
thumbnail.jpeg/S_carbons/tr_C4S0 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--618.06503066; eV
thumbnail.jpeg/S_carbons/sq_C4S1_C5S0 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--612.02883846; eV
thumbnail.jpeg/S_carbons/sq_C4S1_C5S0 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--612.54583246; eV
thumbnail.jpeg/S_carbons/sq_C4S1_C5S0 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--612.54582092; eV
thumbnail.jpeg/S_carbons/sq_C4S1_C5S0 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--612.54795117; eV
thumbnail.jpeg/S_carbons/sq_C4S0_C5S1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--610.70147492; eV
thumbnail.jpeg/S_carbons/sq_C4S0_C5S1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexDFT--610.43074132; eV
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