Atomistic visualization: On-the-fly data extraction and rendering

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Conference Proceeding

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In this paper, we present an approach involving on-the-fly data extraction and rendering to achieve a real-time integration between analysis and visualization of atomistic simulation data. The integration is demonstrated along two directions: The first direction is to explore coordination environments by rendering spatial variation and temporal stability of the coordination states computed for each atom, and the second direction is to explore the aggregate atomic movement by computing ellipsoids. Ellipsoids are computed from covariance matrices of the time-varying positional data. The proposed approach is applied to visualize the data from first-principles molecular dynamics simulations. © Copyright 2007 ACM.

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Proceedings of the Annual Southeast Conference

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