Quantum Mechanics and Interatomic Potentials – the QUIP code

ktl61935's picture
QUIP is a collection of software tools to carry out molecular dynamics simulations in non-standard ways, for example using the Gaussian Approximation Potential (GAP) framework for data-driven potentials, or hybrid combinations in the style of QM/MM with a particular focus on materials systems such as metals and semiconductors. Long-term support of the package is ensured by James Kermode (Warwick), Gabor Csanyi (Cambridge) and Noam Bernstein (Naval Research Lab). In this talk I will give an overview of QUIP’s underlying philosophy, its capabilities and its place in the atomistic materials modelling ecosystem in relation to other packages such as the Atomic Simulation Environment (ASE) and the LAMMPS MD code.

For the zoom link please register at: https://www.ccp5.ac.uk/semregsoft
once registration is done you will receive the zoom link.
recording https://youtu.be/qA1QCkzfgD0
 
Date: 
Thursday, June 17, 2021 - 14:00 to 15:00

 

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