Condensed Matter Physics Seminar: Mathieu Linares

In this seminar, I will present the latest visualization tools that we have been developing for both Molecular Dynamics (MD) and Quantum Chemistry (QM).

Firstly, I will introduce VIAMD, a visualization tool designed for the exploration of large-scale spatio-temporal molecular dynamics simulation data. VIAMD enables users to visually analyze and explore molecular dynamics simulations by offering an interactive scripting interface. This interface allows users to define and evaluate properties of interest. The application also provides context-aware suggestions and feedback on expressions, including type information and visualizations. By utilising the various components of VIAMD, users can explore and analyze user-defined properties, allowing for correlation with spatial conformations, statistical analysis of distributions, and powerful aggregation of multidimensional properties such as Spatial Distribution Functions.

Secondly, I will present VALET, a Python library specifically developed for the analysis of orbitals in molecules and molecular complexes within Quantum Chemistry. VALET supports the computation of electronic charges and charge transfer during electronic transitions at both the molecular and subgroup levels. If times allow, I will also mention our effort to develop a visualization solution for quantum chemistry calculations performed with the VeloxChem software.