Výsledky vyhledávání - "Darby, James P"

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Structure prediction of stable sodium germanides at 0 and 10 GPa

Autor: Darby, James P., Harper, Angela F., Nelson, Joseph R., Morris, Andrew J.

In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a machine-learned in

Externí odkaz: http://arxiv.org/abs/2402.15299

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A foundation model for atomistic materials chemistry

Autor: Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and hum

Externí odkaz: http://arxiv.org/abs/2401.00096

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Gaussian Approximation Potentials: theory, software implementation and application examples

Autor: Klawohn, Sascha, Csányi, Gábor, Darby, James P., Kermode, James R., Caro, Miguel A., Bartók, Albert P.

Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models using ab initi

Externí odkaz: http://arxiv.org/abs/2310.03921

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ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion

Autor: Witt, William C., van der Oord, Cas, Gelžinytė, Elena, Järvinen, Teemu, Ross, Andres, Darby, James P., Ho, Cheuk Hin, Baldwin, William J., Sachs, Matthias, Kermode, James, Bernstein, Noam, Csányi, Gábor, Ortner, Christoph

We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description of atomic

Externí odkaz: http://arxiv.org/abs/2309.03161

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Tensor-reduced atomic density representations

Autor: Darby, James P., Kovács, Dávid P., Batatia, Ilyes, Caro, Miguel A., Hart, Gus L. W., Ortner, Christoph, Csányi, Gábor

Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the visualisation and ana

Externí odkaz: http://arxiv.org/abs/2210.01705

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Compressing local atomic neighbourhood descriptors

Autor: Darby, James P., Kermode, James R., Csányi, Gábor

Many atomic descriptors are currently limited by their unfavourable scaling with the number of chemical elements $S$ e.g. the length of body-ordered descriptors, such as the Smooth Overlap of Atomic Positions (SOAP) power spectrum (3-body) and the At

Externí odkaz: http://arxiv.org/abs/2112.13055

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