Neural network atomistic potentials for global energy minima search in carbon clusters

The global energy optimization problem is an acute and important problem in chemistry. It is crucial to know the geometry of the lowest energy isomer (global minimum, GM) of a given compound for the evaluation of its chemical and physical properties. This problem is especially relevant for atomic cl...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-08, Vol.25 (32), p.21173-21182
Hauptverfasser:	Tkachenko, Nikolay V, Tkachenko, Anastasiia A, Nebgen, Benjamin, Tretiak, Sergei, Boldyrev, Alexander I
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic clusters Atomic properties Carbon Minima Molecular structure Neural networks Optimization Physical properties Potential energy Robustness (mathematics)
Online-Zugang:	Volltext
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