|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Building an ICME Infrastructure: Developing Tools that Integrate Across Length and Time Scales to Accelerate Materials Design
||Enabling Connection of Online Simulation Tools and Databases: nanoHUB.org
||Sam Reeve, David Guzman, Ben Haley, Karthik Guda Vishnu, Austin Zadoks, Gustavo Javier Rico, Alejandro Strachan
|On-Site Speaker (Planned)
The nanoHUB.org cyberinfrastructure provides powerful possibilities to build ICME workflows combining resources within nanoHUB, as well as connecting to outside infrastructures. Any user can use (and create) simulation tools entirely within web browsers, utilizing simple graphical user interfaces, uncertainty quantification frameworks, and connection to online databases. Recently deployed support for Jupyter notebooks further extends options, allowing users to modify existing tools with scripting languages (often Python). Moreover, these notebooks enable connection of multiple nanoHUB tools. We describe examples for atomistic simulation: density functional theory (DFT) and molecular dynamics (MD). The first set includes tools capable of extracting structures and properties from the Materials Project DFT database and by extension, the experimental ICSD database; connecting DFT tools with electronic transport tools; and high-throughput, automated DFT calculations. The second set shows tools with connection to the OpenKIM interatomic model database, as well as tools enabling molecular builder and MD simulator integrations.
||Planned: Supplemental Proceedings volume