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Report

Teaser, summary, work performed and final results

Periodic Reporting for period 1 - VNL (Virtual NanoLab (VNL), a Cross-disciplinary Open Nanotechnology Simulation Platform)

Teaser

Summary

Simulations are recognised by companies across Europe to improve and increase the speed of product design and reduce costs, by minimising the need of expensive and time-consuming experimental prototyping and testing. However, simulations are not always an integral part of commercial and academic development, as there is a barrier of using new methods and a risk of errors.
The main problems are that simulation tools are often seen as too difficult to use because of lack of documentation and/or missing GUIs for setting up and analysing the results. It is difficult to integrate data between different simulation engines, and there are large license costs associated with commercial GUI solutions.
One of the objectives of the innovation project has been to further develop and optimize VNL by integrating a set of relevant simulation engines with large user bases developed by other SMEs and academic groups into the VNL platform.

Work performed

During the course of the project, we have worked on making VNL plugin-based such that it is possible to interface it with other external software. As a pilot project, we have made an interface to the ORCA code, which is a leading software for performing Quantum Chemistry simulations with nearly 10,000 users. With VNL, it is possible to build molecules, create input scripts for ORCA, and analyse the output of the simulations.
We have also started discussions with the FACCTS company, which has the commercial rights for the ORCA code in order to start a collaboration regarding distribution and support of the ORCA code that is beneficial for both the companies. The integration with ORCA and FACCTS is a pilot project and it will provide the framework for integration with other software.
We have also performed market analysis for atomic-scale modelling, to estimate the market size and potentials in different market segments as well as analysing the competition.

Final results

Users who are part of a modelling method development effort, especially in SMEs and academia, have extra benefits from integrating their engine into VNL and having VNL as GUI for their simulation engine. VNL has a large amount of functionality, which is easy to adapt to the simulation engine through VNLâ€™s plugin concept. Thus, it is possible to get access to an advanced GUI for their tool of choice with a modest investment in resources.
VNL can potentially reduce the human resources needed due to time saved in setting up and analysing simulations, a reduced risk of errors due to file conversions and use of standardised methods for setting up simulations, and the option of advanced methods for pre- and post-processing.