QuantumATK is an advanced software platform for atomic-scale
modeling of physics and chemistry at the nanoscale; computational methods
include density functional theory, semi-empirical methods, and classical force
fields, and the platform offers a wide range of scientific analysis tools
through the NanoLab graphical user interface.
NanoLab also has a tool for building molecules, but it is
not particularly advanced; for example, it does currently not support “drawing”
molecules completely from scratch. Moreover, chemical intuition and knowledge
about bond lengths and angles are currently not exploited by the tool. All in
all, there is significant room for improvement of the NanoLab molecular
builder. See also https://docs.quantumatk.com/tutorials/molecular_builder/molecular_builder.html.
The goal of this project is to develop and implement an
improved molecular builder, such that researchers can easily and more
efficiently use it to build molecular structures for atomic-scale simulations.
The tool should be implemented as an add-on to NanoLab using the Python
programming language. An essential part of this project will be to include
simple chemical theory/intuition in the tool, in order to improve the usability
of the molecular builder tool.
• Interest in atomic-scale simulations. • Basic programming experience is an advantage.