f90wrap: an automated tool for constructing deep Python interfaces to modern Fortran codes von Kermode, James R

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Atomistic aspects of fracture von Bitzek, Erik, Kermode, James R., Gumbsch, Peter

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Machine Learning a General-Purpose Interatomic Potential for Silicon von Bartók, Albert P., Kermode, James, Bernstein, Noam, Csányi, Gábor

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Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials von Onat, Berk, Ortner, Christoph, Kermode, James R.

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Machine learning unifies the modeling of materials and molecules von Bartók, Albert P, De, Sandip, Poelking, Carl, Bernstein, Noam, Kermode, James R, Csányi, Gábor, Ceriotti, Michele

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A preconditioning scheme for minimum energy path finding methods von Makri, Stela, Ortner, Christoph, Kermode, James R.

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Compressing local atomic neighbourhood descriptors von Darby, James P., Kermode, James R., Csányi, Gábor

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Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory von Aldegunde, Manuel, Kermode, James R., Zabaras, Nicholas

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Gaussian approximation potentials: Theory, software implementation and application examples von Klawohn, Sascha, Darby, James P., Kermode, James R., Csányi, Gábor, Caro, Miguel A., Bartók, Albert P.

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Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods von Grigorev, Petr, Goryaeva, Alexandra M., Marinica, Mihai-Cosmin, Kermode, James R., Swinburne, Thomas D.

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In situ stable crack growth at the micron scale von Sernicola, Giorgio, Giovannini, Tommaso, Patel, Punit, Kermode, James R., Balint, Daniel S., Britton, T. Ben, Giuliani, Finn

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Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations von Stishenko, Pavel, McSloy, Adam, Onat, Berk, Hourahine, Ben, Maurer, Reinhard J., Kermode, James R., Logsdail, Andrew

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A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers von Caccin, Marco, Li, Zhenwei, Kermode, James R., De Vita, Alessandro

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Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models von Zhang, Liwei, Onat, Berk, Dusson, Geneviève, McSloy, Adam, Anand, G., Maurer, Reinhard J., Ortner, Christoph, Kermode, James R.

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A universal preconditioner for simulating condensed phase materials von Packwood, David, Kermode, James, Mones, Letif, Bernstein, Noam, Woolley, John, Gould, Nicholas, Ortner, Christoph, Csányi, Gábor

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Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression von Stephenson, David, Kermode, James R., Lockerby, Duncan A.

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Massively parallel fitting of Gaussian approximation potentials von Klawohn, Sascha, Kermode, James R, Bartók, Albert P

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Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites von Go biowski, Jacek R, Kermode, James R, Haynes, Peter D, Mostofi, Arash A

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Correction: Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites von Go biowski, Jacek R, Kermode, James R, Haynes, Peter D, Mostofi, Arash A

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Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites von Gołębiowski, Jacek R., Kermode, James R., Mostofi, Arash A., Haynes, Peter D.

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