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arXiv · 2404.14354

A Genetic Algorithm For Convex Hull Optimisation

Scott Donaldson·Robert A. Lawrence·Matt I. J. Probert
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Abstract

Computationally efficient and automated generation of convex hulls is desirable for high throughput materials discovery of thermodynamically stable multi-species crystal structures. A convex hull genetic algorithm is proposed that uses methodology adapted from multi-objective optimisation techniques to optimise the convex hull itself as an object, enabling efficient discovery of convex hulls for N >= 2 species. This method, when tested on a LiSi system utilising pre-trained machine learned potentials, was found to be able to efficiently discover reported structures as well as new potential LiSi candidate structures.

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Scott Donaldson, Robert A. Lawrence, Matt I. J. Probert. 2024-04-22. A Genetic Algorithm For Convex Hull Optimisation. https://arxiv.org/abs/2404.14354

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