This review focuses on the advances and outlook of integrated Ni-based MOFs (Metal-Organic Framework) and LDHs (Layered Double Hydroxides) photo(electro) catalysts, and addresses the pivotal gap in water splitting for sustainable energy generation application. MOFs and LDHs are two classes of materials with high potential for applications in photo(electro)catalytic water splitting reaction. However, challenges such as limited intrinsic activity, low electrical conductivity of a single material, lack of more exposed active sites, weak mass transport ability, and poor crystalline structure remain. State-of-the-art strategies including doping, the development of composites, nano-structuration are used to solve these issues. Machine learning and artificial intelligence-assisted advanced in situ characterization techniques are proposed as unavoidable tools to address these challenges and optimize the catalyst design. This review outlines the key parameters involved in the assessment of the electrocatalytic and photocatalytic performance of water-splitting catalysts. The importance of density functional theory in Ni-based MOFs and LDHs for electrocatalytic water splitting is emphasized. Details about the balance of high activity along with long-term stability as a crucial requirement for large-scale applications are provided. This review will propel the knowledge and know-how in using Ni-based MOFs/LDHs as electro(photo)catalysts for hydrogen (H-2) production, and guide the researchers in the field.