09 Aug #Deliverable 2.6 “Pipelines to/from external repositories”
As we recently posted, new INTERSECT project deliverables are out! In Deliverable 2.6, “Pipelines to/from external repositories” by our intersecters F. J. dos Santos, F. Benedetto, C. Rosati, M. Bertocchi, F. Aquilante, A. Calzolari, and N. Marzari, we provide an overview of the recent developments on the acquisition of
required data for the various simulation steps, in particular from external sources.
The Interoperable Material to Device (IM2D) simulation box is the core outcome of the INTERSECT project. It is meant to provide material properties on-demand through robust and automatized workflows for advanced device modelling. In the various stages of the IM2D simulation box, data are received, processed, and stored.
In D2.6, we describe how the automated infrastructure is able to handle, store, and share data, which is the core of the IM2D data hub. We start with an introduction to the components of the IM2D box and how they interact, then we give a complete description of the data pipelines.
An essential piece of information required to perform Density Functional Theory (DFT) simulations on a material is its atomistic crystal structure. This contains information on the periodicity of the lattice, its chemical composition, and the arrangement of the atoms inside the unit cell. Up to now, we have implemented data pipelines to give access to the IM2D users materials available to almost all the major open-access materials databases, such as Materials Cloud, Materials Project, Crystallography Open Database (COD), and many more.
An important step to make this access as much universal as possible, has been the development of the OPTIMADE (Open Databases Integration for Materials Design) REST (REpresentational State Transfer) API (Application Programming Interface), which unifies the way various databases expose their data on the web.
We present our effort towards the (OPTIMADE) and the tools we help to develop to make it user-friendly and open access. Furthermore, we demonstrate how we implement queries to the OPTIMADE API within the IM2D framework.
Info & Download: F. J. dos Santos, F. Benedetto, C. Rosati, M. Bertocchi, F. Aquilante, A. Calzolari, and N. Marzari (2021): Pipelines to/from external repositories. Deliverable D2.6 of the H2020 project INTERSECT (final version as of 28/07/2021). EC grant agreement no: 814487, EPFL, Lausanne, Switzerland.