We gratefully acknowledge support from
the Simons Foundation and member institutions.
Full-text links:

Download:

Current browse context:

cond-mat.mtrl-sci

Change to browse by:

References & Citations

Bookmark

(what is this?)
CiteULike logo BibSonomy logo Mendeley logo del.icio.us logo Digg logo Reddit logo

Condensed Matter > Materials Science

Title: A Genetic Algorithm For Convex Hull Optimisation

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.
Subjects: Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:2404.14354 [cond-mat.mtrl-sci]
  (or arXiv:2404.14354v1 [cond-mat.mtrl-sci] for this version)

Submission history

From: Scott Donaldson [view email]
[v1] Mon, 22 Apr 2024 17:05:29 GMT (1604kb,D)

Link back to: arXiv, form interface, contact.