Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties.

@article{Nigam2022EquivariantRF,
  title={Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties.},
  author={Jigyasa Nigam and Michael J. Willatt and M. Ceriotti},
  journal={The Journal of chemical physics},
  year={2022},
  volume={156 1},
  pages={
          014115
        }
}
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most cases, the models rely on a description of atom-centered environments and are suitable to learn atomic properties or global observables that can be decomposed into atomic contributions. Many quantities that are relevant for quantum mechanical… 
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References

SHOWING 1-10 OF 64 REFERENCES
‘T’
  • P. Alam
  • Composites Engineering: An A–Z Guide
  • 2021
and O
  • A. von Lilienfeld, Phys. Rev. Lett. 108, 058301
  • 2012
Ncenter-reps library
  • 2021
Phys
  • 154, 034111
  • 2021
Phys
  • 155, 104106
  • 2021
SCI
  • Liuyi Yao, Yaliang Li, Sheng Li, Mengdi Huai, Jing Gao, Aidong Zhang
  • Proceedings of the 30th ACM International Conference on Information & Knowledge Management
  • 2021
and C
  • Corminboeuf, arxiv:2110.13037
  • 2021
and M
  • Ceriotti, “Dataset: Equivariant representations for molecular hamiltonians,” https://archive.materialscloud. 18 org/record/2021.217
  • 2021
‘S’
  • P. Alam
  • Composites Engineering: An A–Z Guide
  • 2021
‘W’
  • P. Alam
  • Composites Engineering: An A–Z Guide
  • 2021
...
1
2
3
4
5
...