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CSSI: Elements: Cyber-infrastructure for Interactive Computation and Display of Materials Datasets

Authors: Kuchera-Morin, JoAnn; Van Der Ven, Anton; Perez, Andres Cabrera;

CSSI: Elements: Cyber-infrastructure for Interactive Computation and Display of Materials Datasets

Abstract

We are developing TINC, a new toolkit for interactive computation and visualization, applying it to materials simulations approaches, interfacing this toolkit with the software package CASM, designed to enable first-principles statistical mechanics studies of complex crystalline materials through a custom application built on top of TINC. TINC is being developed for a fundamental study of ion transport and intercalation processes in the electrode materials of sodium (Na) ion batteries. TINC ties computation and display to data through user interaction, a general-purpose platform useful in different domains. Researchers performed rapid iterations of Grand Canonical and Kinetic Monte Carlo simulations generated on the HPC cluster, facilitating verification of simulations in a near-to-real-time environment, a faster path to insight and validation. TINC can analyze data generated with Bayesian learning tools such as STAN. Bayesian regression is used in all disciplines of engineering.

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Keywords

toolkit for interactive computation, cyberinfrastructure for materials simulation research, computational framework for materials simulations, Interactive computation, visualization, and sonification, interactive computation, visualization and sonification, toolkit for interactive computation, python/c++

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
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