CHSF.jl

Julia code to generate Chebyshev Polynomial variant of Atom Centred Symmetry Functions (CHSF)

Chebyshev Polynomials Variant of Atom Centred Symmetry Functions as they are defined in N. Artrith and A. Urban, Comput. Mater. Sci. 114 (2016) 135-150.

Installation:

] add https://github.com/DescriptorZoo/CHSF.jl.git
] test CHSF

Usage Example:

chsf(atoms, rcut, n=2, l=2)

How to cite:

If you use this code, we would appreciate if you cite the following papers:

• Berk Onat, Christoph Ortner, James R. Kermode, J. Chem. Phys. 153, 144106 (2020) Paper DOI:10.1063/5.0016005 arXiv:2006.01915
• Nongnuch Artrith, Alexander Urban, and Gerbrand Ceder, Phys. Rev. B 96, 014112