Accessible and collaborative web interface for HPC materials simulations

High Performance Computing (HPC) predictive capabilities are of key importance to chemical and materials sciences and engineering, contributing to the goal of the Materials Genome Initiative for enhancing the rate of breakthroughs in complex materials chemistry and materials design. However, recent advances in theory, algorithms, and HPC hardware for materials and chemical sciences, especially aimed at the exascale, are yet to be widely available to the majority of scientifically and technically capable communities in the United States [1]. We outline the concept for the creation of a web-enabled infrastructure for predictive theory and modeling [2] able to facilitate access to, coordination and sharing of information and data produced by scalable codes adapted for exascale computing. In addition, we explain how our web-based infrastructure can help promote universal standards for data inputs and outputs in the multitude of codes and methodologies and discuss the use cases.

[1] US Department of Energy, SBIR/STTR Topics FY 2019 Phase I Release I, Topic 18a, "Software infrastructure for web-enabled chemical- and materials-physics simulations"

[2] Timur Bazhirov, “Data-centric online ecosystem for digital materials science”, 2019, arxiv.org preprint: https://arxiv.org/abs/1902.10838