MakroLyzer: A Graph-Based Software to Comb through Molecular Hairballs using the Example of Nanoplastics

Mon, 01 Dec 2025 00:00:00 +0000

A05

Sat, 20 Jan 2024 17:07:25 +0100

The project aims to improve Ab initio molecular dynamics (AIMD) simulations and the analysis of their results for liquid systems in theoretical chemistry. The approach involves running multiple AIMD simulations simultaneously and using novel graph algorithms to exchange and analyze trajectory data. This will enable the study of more complex molecular systems and emergent structural properties. The goal is to make more efficient use of computer resources, improve application performance, and investigate complex chemical problems. The use of Modular Supercomputing Architecture (MSA) will match diverse workflow requirements and provide valuable insights for next-generation MSA-systems.

Petra Mutzel | CRC 1639 NuMeriQS

MakroLyzer: A Graph-Based Software to Comb through Molecular Hairballs using the Example of Nanoplastics

A05