Notebooks for Computational Electrocatalysis

There notebooks teach key electrocatalysis concepts and practical simulations.

Shared openly for educational use under a CC license.

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
1.1_Introduction_Colab_Python_ASE.ipynb		1.1_Introduction_Colab_Python_ASE.ipynb
1.2_Creating_Models.ipynb		1.2_Creating_Models.ipynb
1.3_Rendering_Models.ipynb		1.3_Rendering_Models.ipynb
1.4_Plotting_Figures.ipynb		1.4_Plotting_Figures.ipynb
2.1_Adsorption_energy.ipynb		2.1_Adsorption_energy.ipynb
2.2_Free_energy_diagram.ipynb		2.2_Free_energy_diagram.ipynb
2.3_Free_energy_diagram_literature.ipynb		2.3_Free_energy_diagram_literature.ipynb
2.4_Scaling_relations.ipynb		2.4_Scaling_relations.ipynb
2.5_Activity_volcano.ipynb		2.5_Activity_volcano.ipynb
2.6_UMA_High_entropy_alloy.ipynb		2.6_UMA_High_entropy_alloy.ipynb
3.1_Pt-2D_spookynet.ipynb		3.1_Pt-2D_spookynet.ipynb
3.2_Pt-water_MACE_MD.ipynb		3.2_Pt-water_MACE_MD.ipynb
4.1_Effects in electrocatalysis.ipynb		4.1_Effects in electrocatalysis.ipynb
4.3 SJM-NEB.ipynb		4.3 SJM-NEB.ipynb
4.4_Microkinetic modelling.ipynb		4.4_Microkinetic modelling.ipynb
LICENSE		LICENSE
README.md		README.md

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