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

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

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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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Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces von Li, Zhenwei, Kermode, James R, De Vita, Alessandro

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Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane von Kermode, James R, Gleizer, Anna, Kovel, Guy, Pastewka, Lars, Csányi, Gábor, Sherman, Dov, De Vita, Alessandro

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

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

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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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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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Accuracy of buffered-force QM/MM simulations of silica von Peguiron, Anke, Colombi Ciacchi, Lucio, De Vita, Alessandro, Kermode, James R, Moras, Gianpietro

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

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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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Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture von Buze, Maciej, Kermode, James R

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Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals von Gleizer, Anna, Peralta, Giovanni, Kermode, James R, De Vita, Alessandro, Sherman, Dov

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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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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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