Advanced Molecular Builder for Atomic-Scale Simulations


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Greater Copenhagen area

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


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.

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Company / Organization

Synopsys QuantumATK


Vaida Arcisauskaite


Senior Scientific Communication Specialist



 +45 333 32300

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Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.

Today, DTU is ranked as one of the foremost technical universities in Europe, continues to set new records in the number of publications, and persistently increases and develops our partnerships with industry, and assignments accomplished by DTU’s public sector consultancy.

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CVR-nr. 30 06 09 46

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