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Quantum Mechanics and Interatomic Potentials – the QUIP code

James Kermode

Warwick Centre for Predictive Modelling / School of Engineering University of Warwick

CCP5++ Software Seminar - 17th June 2021

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These slides will subsequently be made available at https://libatoms.github.io/QUIP/Tutorials

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Motivation

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Image credit: Gábor Csányi

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Using QUIP with Python and the Atomic Simulation Environmentjupyter/IPython notebooks encourage reproducible research

  • anaconda distribution and package management system

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    http://www.scipy.org

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    Atomic Simulation Environment (ASE)

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    https://wiki.fysik.dtu.dk/ase/

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