Small interfering RNA (siRNA) molecules hold immense potential for treating diseases by silencing specific genes. Encapsulated in lipid nanoparticles (LNPs), siRNA can be delivered efficiently to target cells. However, the effectiveness of these therapies hinges on the internal structure of the LNPs, which can significantly impact their ability to deliver siRNA. Traditional methods often fall short in providing the detailed molecular insights needed to fine-tune LNP design for optimal therapeutic efficacy.