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Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials2026 Computational Materials Science article Materials Science Machine Learning in Materials Science Open access
G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, Gopalakrishnan Sai Gautam, +3 more
2citations -
An automated approach for developing neural network interatomic potentials with FLAME2021 Computational Materials Science article Materials Science Machine Learning in Materials Science Open access
Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana, S. Alireza Ghasemi, Thomas D. Kühne
12citations -
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials2026 Jyväskylä University Digital Archive (University of Jyväskylä) article Materials Science Machine Learning in Materials Science Open access
G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, Gautam G. Sai, +3 more
0citations -
Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials2024 Computational Materials Science article Materials Science Magnesium Alloys: Properties and Applications Open access
Hexin Wang, Julien Guénolé, Sandra Korte‐Kerzel, Talal Al‐Samman, Zhuocheng Xie
11citations -
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys2025 Computational Materials Science article Materials Science Fusion materials and technologies Open access
Sergey Starikov, Petr Grigorev, Sang-Hyeok Lee, Zhuocheng Xie, Pär A.T. Olsson
7citations -
Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access
Leonardo Rafael Medrano Sandonas, Macarena Tolmos Nehme, Luis Fernando Cofas‐Vargas, Gustavo E. Olivos-Ramírez, Gianaurelio Cuniberti, Simón Poblete, +1 more
0citations -
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys2026 Computational Materials Science article Materials Science Fusion materials and technologies Open access
Sergey Starikov, Petr Grigorev, Sang-Hyeok Lee, Zhuocheng Xie, Pär A.T. Olsson
0citations -
The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 32020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials
Johannes Kaub, Joe Kler, Stephen C. Parker, Roger A. De Souza
24citations -
A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene2021 Modelling and Simulation in Materials Science and Engineering article Materials Science Machine Learning in Materials Science
Zugang Liu, Xinpeng Zhao, Heyuan Wang, Yuan Ma, Lei Gao, Haiyou Huang, +3 more
9citations -
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks2026 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Leonardo Rafael Medrano Sandonas, Mirela Puleva, Zekiye Erarslan, Ricardo Parra Payano, Martin Stöhr, Gianaurelio Cuniberti, +1 more
8citations -
Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory
Felix Egger, Andreas Mölkner, Julien Steffen, Nicola Taccardi, Narayanan Raman, Mirijam Zobel, +3 more
8citations