The Library
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Number of items: 32.
2024
Shenoy, Lakshmi, Woodgate, Christopher D., Staunton, Julie B., Bartók, Albert P., Becquart, Charlotte S., Domain, Christophe and Kermode, James R. (2024) Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy. Physical Review Materials, 8 (3). 033804. doi:10.1103/PhysRevMaterials.8.033804 ISSN 2475-9953.
2023
Klawohn, Sascha, Darby, James P., Kermode, James R., Csányi, Gábor, Caro, Miguel A. and Bartók, Albert P. (2023) Gaussian Approximation Potentials : theory, software implementation and application examples. Journal of Chemical Physics, 159 . 174108. doi:10.1063/5.0160898 ISSN 0021-9606.
Stenczel, Tamás K., El-Machachi, Zakariya, Liepuoniute, Guoda, Morrow, Joe D., Bartók, Albert P., Probert, Matt I. J., Csányi, Gábor and Deringer, Volker L. (2023) Machine-learned acceleration for molecular dynamics in CASTEP. Journal of Chemical Physics, 159 (4). 044803 . doi:10.1063/5.0155621 ISSN 0021-9606.
Klawohn, Sascha, Kermode, James R. and Bartók, Albert P. (2023) Massively parallel fitting of Gaussian approximation potentials. Machine Learning: Science and Technology, 4 (1). 015020. doi:10.1088/2632-2153/aca743 ISSN 2632-2153.
Barnard, Trent, Tseng, Steven, Darby, James, Bartók, Albert P., Broo, Anders and Sosso, Gabriele C. (2023) Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor. Molecular Systems Design & Engineering . doi:10.1039/D2ME00149G ISSN 2058-9689.
2022
Allen, Connor and Bartók, Albert P. (2022) Optimal data generation for machine learned interatomic potentials. Machine Learning : Science and Technology, 3 (4). 045031. doi:10.1088/2632-2153/ac9ae7 ISSN 2632-2153.
Pozdnyakov, Sergey, Willatt, Michael John, Bartok-Partay, Albert, Ortner, Christoph, Csanyi, Gabor and Ceriotti, Michele (2022) Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions". The Journal of Chemical Physics, 157 . 177101. doi:10.1063/5.0088404 ISSN 1089-7690.
Kulik, Heather, Hammerschmidt, Thomas, Schmidt, Jonathan, Botti, Silvana, Marques, Miguel A. L., Boley, Mario, Scheffler, Matthias, Todorović, Milica, Rinke, Patrick, Oses, Corey et al.
(2022)
Roadmap on machine learning in electronic structure.
Electronic Structure, 4
(2).
023004.
doi:10.1088/2516-1075/ac572f
ISSN 2516-1075.
Vashishtha, Parth, Griffith, Benjamin E., Fang, Yanan , Jaiswal, Ankit , Nutan, Gautam V., Bartók, Albert P., White, Tim and Hanna, John V. (2022) Elucidation of the structural and optical properties of metal cation (Na+, K+, and Bi3+) incorporated Cs2AgInCl6 double perovskite nanocrystals. Journal of Materials Chemistry A, 10 (7). pp. 3562-3578. doi:10.1039/d1ta08263a ISSN 2050-7488.
Vashishtha, Parth, Griffith, Benjamin E., Fang, Yanan, Jaiswal, Ankit, Nutan, Gautam V., Bartók, Albert P., White, Tim and Hanna, John V. (2022) Data for Elucidation of the structural and optical properties of metal cation (Na+, K+, and Bi3+) incorporated Cs2AgInCl6 double perovskite nanocrystals. [Dataset]
2021
Deringer, Volker L., Bartók, Albert P., Bernstein, Noam, Wilkins, David M., Ceriotti, Michele and Csányi, Gábor (2021) Gaussian process regression for materials and molecules. Chemical Reviews, 121 (16). pp. 10073-10141. doi:10.1021/acs.chemrev.1c00022 ISSN 0009-2665.
Musil, Felix, Grisafi, Andrea, Bartók, Albert P., Ortner, Christoph, Csányi, Gábor and Ceriotti, Michele (2021) Physics-inspired structural representations for molecules and materials. Chemical Reviews, 121 (16). pp. 9759-9815. doi:10.1021/acs.chemrev.1c00021 ISSN 0009-2665.
Muhli, Heikki, Chen, Xi, Bartók, Albert P., Hernández-León, Patricia, Csányi, Gábor, Ala-Nissila, Tapio and Caro, Miguel A. (2021) Machine learning force fields based on local parametrization of dispersion interactions : application to the phase diagram of C60. Physical Review B (Condensed Matter and Materials Physics), 104 (5). 054106 . doi:10.1103/PhysRevB.104.054106 ISSN 1098-0121.
Bartók, Albert P., Hantal, György and Pártay, Lívia B. (2021) Insight into liquid polymorphism from the complex phase behavior of a simple model. Physical Review Letters, 127 (1). doi:10.1103/PhysRevLett.127.015701 ISSN 0031-9007.
George, Janine, Hautier, Geoffery, Bartók, Albert P., Csányi, Gábor and Deringer, Volker L. (2021) Data for Combining phonon accuracy with high transferability in Gaussian approximation potential models. [Dataset]
Kilymis, Dimitrios, Bartók, Albert P., Pickard, Chris J., Forse, Alexander C. and Merlet, Céline (2021) Data for Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons. [Dataset]
2020
Pozdnyakov, Sergey N., Willatt, Michael J., Bartók, Albert P., Ortner, Christoph, Csanyi, Gabor and Ceriotti, Michele (2020) Incompleteness of atomic structure representations. Physical Review Letters, 125 . 166001. doi:10.1103/PhysRevLett.125.166001 ISSN 0031-9007.
Kilymis, Dimitrios, Bartók, Albert P., Pickard, Chris J., Forse, Alexander C. and Merlet, Céline (2020) Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, 22 (24). pp. 13746-13755. doi:10.1039/D0CP01705A ISSN 1463-9076.
George, Janine, Hautier, Geoffroy, Bartók, Albert P., Csányi, Gábor and Deringer, Volker L. (2020) Combining phonon accuracy with high transferability in Gaussian approximation potential models. The Journal of Chemical Physics, 153 (4). 044104. doi:10.1063/5.0013826 ISSN 0021-9606.
2019
Tran, Fabien, Doumont, Jan, Blaha, Peter, Marques, Miguel A. L., Botti, Silvana and Bartók, Albert P. (2019) On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151 (16). 161102. doi:10.1063/1.5126393 ISSN 0021-9606.
Bartók, Albert P. and Yates, Jonathan R. (2019) Ultrasoft pseudopotentials with kinetic energy density support : implementing the Tran-Blaha potential. Physical Review B (Condensed Matter and Materials Physics), 99 (23). 235103. doi:10.1103/PhysRevB.99.235103 ISSN 1098-0121.
Bartók, Albert P. and Yates, Jonathan R. (2019) Regularized SCAN functional. The Journal of Chemical Physics, 150 (16). 161101. doi:10.1063/1.5094646 ISSN 0021-9606.
2018
Bartók, Albert P., Kermode, James R., Bernstein, Noam and Csányi, Gábor (2018) Machine learning a general-purpose interatomic potential for silicon. Physical Review X, 8 (4). 041048 . doi:10.1103/PhysRevX.8.041048 ISSN 2160-3308.
Deringer, Volker L., Bernstein, Noam, Bartók, Albert P., Cliffe, Matthew J., Kerber, Rachel N., Marbella, Lauren E., Grey, Clare P., Elliott, Stephen R. and Csányi, Gábor (2018) Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. The Journal of Physical Chemistry Letters, 9 (11). pp. 2879-2885. doi:10.1021/acs.jpclett.8b00902 ISSN 1948-7185.
2017
Pártay, Lívia B., Ortner, Christoph, Bartók, Albert P., Pickard, Chris J. and Csányi, Gábor (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19 . pp. 19369-19376. doi:10.1039/c7cp02923c ISSN 1463-9076.
Cliffe, Matthew J., Bartók, Albert P., Kerber, Rachel N., Grey, Clare P., Csányi, Gábor and Goodwin, Andrew L. (2017) Structural simplicity as a restraint on the structure of amorphous silicon. Physical Review B (Condensed Matter and Materials Physics), 95 (22). 224108. doi:10.1103/PhysRevB.95.224108 ISSN 1098-0121.
2016
Cisneros, Gerardo Andrés, Wikfeldt, Kjartan Thor, Ojamäe, Lars, Lu, Jibao, Xu, Yao, Torabifard, Hedieh, Bartók, Albert P., Csányi, Gábor, Molinero, Valeria and Paesani, Francesco (2016) Modeling molecular interactions in water : from pairwise to many-body potential energy functions. Chemical Reviews, 116 (13). pp. 7501-7528. doi:10.1021/acs.chemrev.5b00644 ISSN 0009-2665.
Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C. and Csányi, Gábor (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B (Condensed Matter and Materials Physics), 93 (17). 174108. doi:10.1103/PhysRevB.93.174108 ISSN 1098-0121.
De, Sandip, Bartók, Albert P., Csányi, Gábor and Ceriotti, Michele (2016) Comparing molecules and solids across structural and alchemical space. Physical Chemistry Chemical Physics, 18 (20). pp. 13754-13769. doi:10.1039/c6cp00415f ISSN 1463-9076.
2015
Bartók, Albert P. and Csányi, Gábor (2015) Gaussian approximation potentials : a brief tutorial introduction. International Journal of Quantum Chemistry, 115 (16). pp. 1051-1057. doi:10.1002/qua.24927 ISSN 0020-7608.
2014
Pártay, Lívia B., Bartók, Albert P. and Csányi, Gábor (2014) Nested sampling for materials : the case of hard spheres. Physical Review E, 89 (2). 022302 . doi:10.1103/PhysRevE.89.022302 ISSN 1539-3755.
Szlachta, Wojciech J., Bartók, Albert P. and Csányi, Gábor (2014) Accuracy and transferability of Gaussian approximation potential models for tungsten. Physical Review B (Condensed Matter and Materials Physics), 90 (10). 104108 . doi:10.1103/PhysRevB.90.104108 ISSN 1098-0121.
This list was generated on Fri Mar 29 06:11:03 2024 GMT.