The foundations for tomorrow’s industry lie in digitalising and automating services based on data analytics, robotics, artificial intelligence, cloud services, and widespread connectivity. This transformation promises to improve efficiency, create resilient supply chains, understand weaknesses, foster innovation, and combine all these aspects to promote data-driven business decisions. The underlying force driving this change is the availability of big data. In the context of the manufacturing industry, a crucial part of digitalisation is the integration of materials modelling, that is, computer simulations using numerical models to predict the behaviour of physical systems. Materials modelling provides a practical framework for understanding the properties of complex materials. It can replace experiments in the quest for tailoring the properties of new materials and provide data that can be easily gathered, processed, stored, and retrieved. However, significant barriers still exist to efficiently deploying the most advanced simulation techniques and combining different models in even more complex workflows. This talk will describe an open innovation platform (OIP) developed in the OpenModel project [1] that uses semantic technologies to power a web interface for materials modelling. A fundamental bottleneck to model, for example, a transistor using computer-aided engineering software, is to access reliable properties of materials, which may not be available for new materials. In this case, a good source of synthetic data is electronic-structure calculations, an ab-initio methodology used to compute the properties of condensed matter starting from its atomic composition and structure. Despite this method having a high degree of maturity [2], its use requires specific training, which may hinder its use for industrial users such as engineers and technicians. The OpenModel OIP hides the complexity of materials modelling workflows and makes them a source of reliable data, thus complementing the digital ecosystem of data from experiments and physical sensors. The core functionalities of the OIP will be presented and used to document semantically a workflow to model the electronic properties of an inorganic semiconductor and make them available to commercial software for materials-to-device optimisation, covering materials discovery and maximising the device performance. The OpenModel project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 953167.

References
[1] https://open-model.eu/
[2] R. Dovesi, B. Civalleri, R. Orlando, C. Roetti, V.R. Saunders; Rev. Comput. Chem., 2005, 21, 1-125.