ABSTRACT We present PES‐trotter, a cross‐platform application for the exploration and analysis of 3D potential‐energy landscapes generated from multi‐dimensional potential‐energy surfaces (PESs) of molecular systems. Inspired by the main ideas behind the previously released software AVATAR (Martino et al., Journal of Computational Chemistry 41 (2020): 1310–1323) relying on virtual‐reality technology and third‐party commercial software, PES‐trotter is based on the open‐source game engine Godot and related open‐source assets, and introduces radically new important features for the navigation and topological analysis of the PES, among which the possibility of (1) navigating in walk, fly or free‐mouse mode, (2) plotting energy profiles from custom curvilinear paths, (3) computing critical points and minimum‐energy paths, and (4) playing back dynamical trajectories in first‐person ride or spectator mode. Designed to match high portability and adaptability, PES‐trotter can be run either as a stand‐alone application on Windows, Linux, Android and macOS operating systems or in the window of a simple web browser on devices as widespread as mobile phones. In the article, the main features of PES‐trotter are thoroughly described through two illustrative applications (the conformational analysis of a functionalized glycine and the analysis of classical trajectories for the H + LiH + H 2 + Li + reactive process) highlighting the versatilty of PES‐trotter as an innovative and accessible tool supporting chemical research and education.
Privat et al. (2026) studied this question.