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We introduce a class of interatomic potential models that can beautomatically generated from data consisting of the energies and forcesexperienced by atoms, derived from quantum mechanical calculations. Theresulting model does not have a fixed functional form and hence is capable ofmodeling complex potential energy landscapes. It is systematically improvablewith more data. We apply the method to bulk carbon, silicon and germanium andtest it by calculating properties of the crystals at high temperatures. Usingthe interatomic potential to generate the long molecular dynamics trajectoriesrequired for such calculations saves orders of magnitude in computational cost.

Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons