Conformal Coordinates for Molecular Geometry: From 3D to 5D

ABSTRACT This paper introduces the conformal model (an extension of the homogeneous coordinate system) for molecular geometry, where 3D space is represented within with an inner product different from the usual one. This model enables efficient computation of interatomic distances using what we call the Conformal Coordinate Matrix ( C‐matrix ). The C‐matrix not only simplifies the mathematical framework but also reduces the number of operations required for distance calculations compared to traditional methods.