Logo

Download

Title:
The Strength of a Geometric Simplex Helps Quantify Geometric Affinities of Molecules
Authors:
Olga D. Anosova ORCID iD 0000-0003-4134-4398
Vitaliy Kurlin ORCID iD 0000-0001-5328-5351
Volume
98
Issue
1
Year
2027
Pages
89-110
Abstract

All molecules naturally live in a 3-dimensional space, though some of them are linear, like carbon dioxide, or flat, like water or benzene. Molecules were recently classified as clouds of unordered atoms by complete invariants with Lipschitz continuous metrics, all computable in polynomial time. The key ingredient of this new classification is the strength of a geometric simplex. We rigorously prove the Lipschitz continuity of this strength in any dimension and extend this concept to continuously quantify the degeneracy of atomic clouds when they can close to a flat or linear configuration.