This package implements a flaviour of the Atomic Cluster Expansion; i.e., parameterisation schemes for permutation and isometry invariant functions, primarily for the purpose of modelling invariant atomic properties. It provides constructions of symmetric polynomial bases, imposing permutation and isometry invariance. Please see the Documentation for installation, documentation and tutorials.
When using this software, please cite the following references
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Drautz, R.: Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B Condens. Matter. 99, 014104 (2019). doi:10.1103/PhysRevB.99.014104
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M. Bachmayr, G. Csanyi, G. Dusson, S. Etter, C. van der Oord, and C. Ortner. Approximation of potential energy surfaces with spherical harmonics. arXiv:1911.03550v2; to appear in Journal of Computational Physics. http PDF
ACE1.jl is © 2019, Christoph Ortner
ACE1.jl is published and distributed under the Academic Software License v1.0 (ASL).
ACE1.jl is distributed in the hope that it will be useful for non-commercial academic research, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ASL for more details.
You should have received a copy of the ASL along with this program; if not, write to Christoph Ortner, christophortner0@gmail.com. It is also published at https://github.com/gabor1/ASL/blob/main/ASL.md.
You may contact the original licensor at christophortner0@gmail.com.