Gaussian Approximation Potentials for iron from extended first-principles database (Data Download)

Daniele Dragoni, Tom Daff, Gabor Csanyi & Nicola Marzari
Interatomic potentials are often necessary to describe complex realistic systems that would be too costly to study from first-principles. Commonly, interatomic potentials are designed using functional forms driven by physical intuition and fitted to experimental or computational data. The moderate flexibility of these functional forms limits their ability to be systematically improved by increasing the fitting datasets; on the other hand, their qualitative description of the essential physical interactions ensures a modicum degree of transferability....
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