Physics-Inspired Structural Representations for Molecules and Materials
Musil, Felix, Grisafi, Andrea, Bartók, Albert P, Ortner, Christoph, Csányi, Gábor, Ceriotti, Michele
Published in Chemical reviews (25.08.2021)
Published in Chemical reviews (25.08.2021)
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Journal Article
Gaussian approximation potentials: A brief tutorial introduction
Bartok, Albert P, Csanyi, Gábor
Published in International journal of quantum chemistry (15.08.2015)
Published in International journal of quantum chemistry (15.08.2015)
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Journal Article
Gaussian Process Regression for Materials and Molecules
Deringer, Volker L, Bartók, Albert P, Bernstein, Noam, Wilkins, David M, Ceriotti, Michele, Csányi, Gábor
Published in Chemical reviews (25.08.2021)
Published in Chemical reviews (25.08.2021)
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Journal Article
Machine Learning a General-Purpose Interatomic Potential for Silicon
Bartók, Albert P., Kermode, James, Bernstein, Noam, Csányi, Gábor
Published in Physical review. X (14.12.2018)
Published in Physical review. X (14.12.2018)
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Journal Article
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
Cisneros, Gerardo Andrés, Wikfeldt, Kjartan Thor, Ojamäe, Lars, Lu, Jibao, Xu, Yao, Torabifard, Hedieh, Bartók, Albert P, Csányi, Gábor, Molinero, Valeria, Paesani, Francesco
Published in Chemical reviews (13.07.2016)
Published in Chemical reviews (13.07.2016)
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Journal Article
Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics
Deringer, Volker L, Bernstein, Noam, Bartók, Albert P, Cliffe, Matthew J, Kerber, Rachel N, Marbella, Lauren E, Grey, Clare P, Elliott, Stephen R, Csányi, Gábor
Published in The journal of physical chemistry letters (07.06.2018)
Published in The journal of physical chemistry letters (07.06.2018)
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Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons
Bartók, Albert P, Payne, Mike C, Kondor, Risi, Csányi, Gábor
Published in Physical review letters (02.04.2010)
Published in Physical review letters (02.04.2010)
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Machine learning unifies the modeling of materials and molecules
Bartók, Albert P, De, Sandip, Poelking, Carl, Bernstein, Noam, Kermode, James R, Csányi, Gábor, Ceriotti, Michele
Published in Science advances (01.12.2017)
Published in Science advances (01.12.2017)
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Journal Article
Efficient Sampling of Atomic Configurational Spaces
Pártay, Lívia B, Bartók, Albert P, Csányi, Gábor
Published in The journal of physical chemistry. B (19.08.2010)
Published in The journal of physical chemistry. B (19.08.2010)
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Journal Article
Structural and thermodynamic properties of different phases of supercooled liquid water
Jedlovszky, Pál, Pártay, Lívia B, Bartók, Albert P, Voloshin, Vladimir P, Medvedev, Nikolai N, Garberoglio, Giovanni, Vallauri, Renzo
Published in The Journal of chemical physics (28.06.2008)
Published in The Journal of chemical physics (28.06.2008)
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Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X‑Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon
Zarrouk, Tigany, Ibragimova, Rina, Bartók, Albert P., Caro, Miguel A.
Published in Journal of the American Chemical Society (29.05.2024)
Published in Journal of the American Chemical Society (29.05.2024)
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Journal Article
Machine-learned acceleration for molecular dynamics in CASTEP
Stenczel, Tamás K., El-Machachi, Zakariya, Liepuoniute, Guoda, Morrow, Joe D., Bartók, Albert P., Probert, Matt I. J., Csányi, Gábor, Deringer, Volker L.
Published in The Journal of chemical physics (28.07.2023)
Published in The Journal of chemical physics (28.07.2023)
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Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]
Tran, Fabien, Doumont, Jan, Blaha, Peter, Marques, Miguel A L, Botti, Silvana, Bartók, Albert P
Published in The Journal of chemical physics (14.12.2019)
Published in The Journal of chemical physics (14.12.2019)
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