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The swift expansion of electric vehicle adoption demands significant improvements in durability, safety, and dependability for advanced high-capacity battery systems. Consequently, there is a strong need for data-oriented battery management strategies capable of decoding intricate battery signals and guiding appropriate control of the coupled multi-physical processes inside batteries. At present, battery informatics is gaining traction as an effective strategy, harnessing sophisticated machine learning methods to generate reliable forecasts of battery capability, degradation state, and hazard levels—yet its advancement is severely constrained by insufficient data availability. In response, this work offers one of the pioneering contributions to synthetic and experimental data creation, integrating lab-based measurements with comprehensive three-dimensional (3-D) multi-physics simulations to establish a robust deep learning pipeline accompanied by detailed evaluation of performance metrics and thermal hazard anticipation. In particular, Part I addresses the construction and rigorous verification of the battery simulation framework, conducted in two main phases to confirm its predictive fidelity: initially, validation of the multi-physics approach was performed using measurements from two widely used commercial Li-ion cells—Panasonic NCR18650B and 18650BD; subsequently, an in-depth investigation of the thermal–electrochemical coupling was carried out, yielding valuable model-derived understanding such as temporal voltage profiles and identification of peak local temperature regions (hot spots). This carefully validated model produces high-quality, interpretable datasets suitable for training the hybrid convolutional neural network and long short-term memory architecture (CNN-LSTM), which will be detailed in Part II.