Dresden 2020 – scientific programme

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AKjDPG: Arbeitskreis junge DPG

AKjDPG 6: Hacky Hour

AKjDPG 6.6: Talk

Friday, March 20, 2020, 11:00–11:15, HSZ 105

pyscal: A python module for structural analysis of atomic environments — •Sarath Menon, Grisell Díaz Leines, and Jutta Rogal — Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Germany

Structural characterisation of local atomic environments is essential to provide insight into atomistic mechanisms of transformations between crystalline and liquid phases, or the formation and dynamics of extended defects that govern materials properties. The development of methods and tools to analyse the local structure constitutes a central step in the evaluation of atomistic simulation data. pyscal is a Python module designed for the computation of local structural order parameters during post-processing of atomistic trajectories. pyscal provides various approaches for structural characterisation such as Steinhardt’s bond order parameters, tools for Voronoi tessellation, algorithms for clustering of atoms, and additional structural features such as radial distribution function and coordination numbers. While Python offers the advantage of flexibility and extensibility, the core code for pyscal is written in C++ to ensure fast and efficient calculations. pyscal brings together various methods for structural analysis in a single module, making it a useful tool for analysis and for applications such as feature engineering for machine learning. The source code for pyscal is available from the repository(https://github.com/srmnitc/pyscal) and documentation including examples are available on pyscal website(https://pyscal.com).