Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

Stishenko, Pavel and McSloy, Adam and Onat, Berk and Hourahine, Ben and Maurer, Renhardt J. and Kermode, James R. and Logsdail, Andrew (2024) Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. Other., Ithaca, NY. (

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Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure calculations, with particular benefits when integrated with approaches for data-driven analysis. Here, we discuss different approaches to create "deep" modular interfaces that connect big-data workflows and electronic structure codes, and explore the diversity of use cases that they can enable. We present two such interface approaches for the semi-empirical electronic structure package, DFTB+. In one case, DFTB+ is applied as a library and provides data to an external workflow; and in another, DFTB+ receives data via external bindings and processes the information subsequently within an internal workflow. We provide a general framework to enable data exchange workflows for embedding new machine-learning-based Hamiltonians within DFTB+, or to enabling deep integration of DFTB+ in multiscale embedding workflows. These modular interfaces demonstrate opportunities in emergent software and workflows to accelerate scientific discovery by harnessing existing software capabilities.