Projekt

Advanced Molecular Builder for Atomic-Scale Simulations

Udbyder

Virksomhed / Organisation

Sted

København og omegn

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.

Forudsætninger

• Interest in atomic-scale simulations. • Basic programming experience is an advantage.

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Kontakt

Virksomhed/organisation

Synopsys QuantumATK

Navn

Vaida Arcisauskaite

Stilling

Senior Scientific Communication Specialist

Mail

vaida@synopsys.com

Telefon

 +45 333 32300

OM DTU

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