Integrated Reaction Path Processing from Sampled Structure Sequences

TL;DR

This paper presents an automated, efficient method for processing sampled chemical reaction paths into stable structures and transition states, enabling real-time construction of reaction networks from molecular dynamics data.

Contribution

It introduces a novel path processing scheme using basis-spline curves for on-the-fly reaction network construction in real-time quantum chemistry.

Findings

Enables automated extraction of reaction networks from sampled paths.

Improves efficiency of processing large and complex reaction data.

Facilitates real-time chemical reactivity exploration.

Abstract

Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the construction of reaction networks that are required for the kinetic analysis of chemical systems. For this purpose, however, the sampled information must be processed to obtain stable chemical structures and associated transition states. The manual extraction of valuable information from such reaction paths is straightforward but unfeasible for large and complex reaction networks. For real-time quantum chemistry, this implies automatization of the extraction and relaxation process while maintaining immersion in the virtual chemical environment. Here, we describe an efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves.