Data CI Pilot: CI-Based Collaborative Development of Data-Driven Interatomic Potentials for Predictive Molecular Simulations

University Of Minnesota-Twin Cities, Minneapolis MN

Investigators

Abstract

The project addresses a pressing need of the molecular simulation community by providing materials researchers with a powerful new ability to efficiently synthesize all available data and knowledge related to their particular problem of study. It convenes a consortium of materials researchers around the common goal of increasing interoperability of existing and emerging materials cyberinfrastructures supported by NSF and others. The PIs will develop a new computational framework that enables researchers to rapidly develop and deploy data-driven interatomic potentials for complex material systems, by connecting existing cyberinfrastructure resources of first-principles calculations and experimental data. This will provide qualitative insights into material behavior, as well as predictive capability necessary to design new materials and nanostructures. This project aims to accelerate the adoption of data-driven interatomic potential (DDIP) technology by removing existing barriers faced by materials researchers. Few groups in academia, government and industry have the capacity to develop DDIPs as this requires simultaneous expertise in the physics of the material being modeled, in “first principles” (FP) calculations, and in machine learning techniques, as well as access to extensive computational resources needed to construct the extremely large and diverse training sets required to fit high-quality DDIPs. To address this, a computational infrastructure called “ColabFit” is being developed that will enable researchers to collaborate on DDIP development by pooling their knowledge and data. Researchers will be able to train state-of-the-art DDIPs using a supported fitting code of choice, seamlessly access training data from existing cyberinfrastructure (CI) resources of FP data, and exchange DDIPs in a standard format through the Open Knowledgebase of Interatomic Models (OpenKIM) project so that they can build on each other’s work. This effort fills a pressing need in the materials simulation community, as evidenced by the large consortium of leading DDIP developers, CI projects, and materials standards organization that has been assembled to support it. To keep development of the ColabFit framework focused on real-world materials research needs, it will be organized around a target application of DDIP development for phase transformations in 2D transition metal dichalcogenides. This project is jointly supported by the Office of Advanced Cyberinfrastructure in the Computer and Information Sciences Directorate, and the Division of Materials Research in the Mathematical and Physical Sciences Directorate. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.