Computing interatomic distances using Euclidean, Homogeneous, and Conformal Models	

Carlile Lavor		

In computational chemistry, accurately and efficiently computing interatomic distances and their derivatives is crucial for advancing our understanding of molecular structures and dynamics. We present a comparative analysis of two alternative representations of the 3D space in molecular geometry: the homogeneous and the conformal models, against the traditional Euclidean framework. By comparing these models, our research suggests the conformal model as a highly promising approach for the future of computational chemistry, especially for tasks that demand enhanced precision in the calculation of derivatives, thus offering a new perspective on the exploration of molecular dynamics and interactions.