@def title = "Publications"
Please write to the maintainers to suggest additions to the publications list.
- Performant implementation of ACE in the PACE code
[Lysogorskiy21] Yury Lysogorskiy, Matteo Rinaldi, Sarath Menon, Cas van der Oord, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, and Ralf Drautz, Performant implementation of the atomic cluster expansion, Npj Comput. Mater. 7, 97 (2021) - ACE for organic molecules
[Kovacs21] David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, and Gabor Csanyi, Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE, ChemRxiv (2021) - Three-body ACE with ridge regression
[Zeni21] Claudio Zeni, Kevin Rossi, Aldo Glielmo, and Stefano de Gironcoli, Compact atomic descriptors enable accurate predictions via linear models, The Journal of Chemical Physics 154, 224112 (2021) - Rigorous mathematical and numerical analysis of ACE
[Dusson20] Geneviève Dusson, Markus Bachmayr, Gábor Csányi, Ralf Drautz, Simon Etter, Cas van der Oord, and Christoph Ortner, Atomic Cluster Expansion: Completeness, Efficiency and Stability, arXiv (2020) - Equivariant ACE including additional degrees of freedom
[Drautz20] Ralf Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer, Phys. Rev. B 102, 024104 (2020) - Development of the Atomic Cluster Expansion (ACE)
[Drautz19] Ralf Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials, Phys. Rev. B 99, 014104 (2019)
- Atomic environment descriptor with close connection to ACE
[Uhrin21] Martin Uhrin, Through the eyes of a descriptor: Constructing complete, invertible, descriptions of atomic environments, arXiv (2021) - Review machine learning for alloys
[Hart21] Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo, Machine learning for alloys, Nature Review Materials 6, 730 (2021) - Free energy calculation with ACE
[Menon21] Sarath Menon, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz, Automated free energy calculation from atomistic simulations, arXiv (2021) - Development of APIPs - Atomic body-ordered Permutation Invariant Polynomials
[Oord20] Cas van der Oord, Geneviève Dusson, Gábor Csányi, and Christoph Ortner, Regularised atomic body-ordered permutation-invariant polynomials for the construction of interatomic potentials, Mach. Learn.: Sci. Technol. 1 (2020) - Recursive evaluation of equivariant ACE basis functions
[Nigam20] Jigyasa Nigam, Sergey Pozdnyakov, and Michele Ceriotti, Recursive evaluation and iterative contraction of N-body equivariant features, J. Chem. Phys. 53, 121101 (2020) - Analysis and comparison of different atomic environment representations
[Onat20] Berk Onat, Christoph Ortner, and James R. Kermode, Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials, The Journal of Chemical Physics 153, 144106 (2020) - Linear machine learning potential with close relation to ACE
[Seko19] Atsuto Seko, Atsushi Togo, and Isao Tanaka, Group-theoretical high-order rotational invariants for structural representations: Application to linearized machine learning interatomic potential, Phys. Rev. B 99, 214108 (2019) - Atomic density representations for machine learning
[Willatt19] Michael J. Willatt, Félix Musil, and Michele Ceriotti, Atom-density representations for machine learning, The Journal of Chemical Physics 150, 154110 (2019) - Development of Moment Tensor Potentials (MTPs)
[Shapeev16] Alexander V. Shapeev, Moment tensor potentials: a class of systematically improvable interatomic potentials, Mult. Model. Simul. 14, 1153--1173 (2016) - Development of Spectral Neighbor Analysis method Potential (SNAP)
[Thompson15] A.P. Thompson, L.P. Swiler, C.R. Trott, S.M. Foiles, and G.J. Tucker, Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials, J. Comp. Phys. 285, 316--330 (2015) - Development of the Smooth Overlap of Atomic Positions (SOAP) descriptor
[Bartok13] Albert P. Bartók, Risi Kondor, and Gábor Csányi, On representing chemical environments, Phys. Rev. B 87, 184115 (2013) - Cluster expansion for magnetic spins
[Drautz04] R. Drautz, and M. Fähnle, Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy, Phys. Rev. B 69, 104404 (2004) - Cluster expansion for lattice occupation in alloys
[Sanchez84] J. M. Sanchez, F. Ducastelle, and D. Gratias, Generalized Cluster Description of Multicomponent Systems, Physica A 128, 334 (1984)