Data-centric online ecosystem for digital materials science

Abstract

Materials science is becoming increasingly more reliant on digital data to facilitate progress in the field. Due to a large diversity in its scope, breadth, and depth, organizing the data in a standard way to optimize the speed and creative breadth of the resulting research represents a significant challenge. We outline a modular and extensible ecosystem aimed at facilitating research work performed in an accessible, collaborative, and agile manner, without compromising on fidelity, security, and defensibility of the findings. We discuss the critical components of the ecosystem and explain the implementation of data standards and associated tools. We focus initial attention on modeling and simulations from nanoscale and explain how to add support for other domains. Finally, we discuss example applications or the data convention and future outlook.