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Gaussian Approximation Potentials: a bri...
Bartók, Albert P....
Gaussian Approximation Potentials: a brief tutorial introduction by Bartók, Albert P. ( Author )
N.A
01-01-2015
We present a swift walk-through of our recent work that uses machine learning to fit interatomic potentials based on quantum mechanical data. We describe our Gaussian Approximation Potentials (GAP) framework, discussing a variety of descriptors, how to train the model on total energies and derivatives and the simultaneous use of multiple models. We also show a small example using QUIP, the software sandbox implementation of GAP that is available for non-commercial use.
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Article
pdf
36.88 KB
English
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MYR 0.01
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http://arxiv.org/abs/1502.01366
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