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About this Abstract
Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Addressing Variability in Atomistic Predictions
Author(s) Lucas M. Hale
On-Site Speaker (Planned) Lucas M. Hale
Abstract Scope A primary challenge associated with atomistic calculations is that the choice of interatomic potential can result in substantially, even qualitatively, different predictions for basic properties. Appropriately selecting a potential for a particular investigation requires knowing how all available potentials predict properties relevant to that use case. The NIST Interatomic Potentials Repository has worked towards addressing this by developing a high throughput framework allowing for calculations to be performed across hosted interatomic potentials and the results compiled into a database. The calculation framework also provides a means of changing this issue into a research asset as running simulations across different potentials allows for more possible mechanisms to be explored, and for relationships between properties to be observed. A particular focus of the project is working towards making the data, tools, and property calculation methods consistent with FAIR and open practices.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties

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