Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
Lysogorskiy, Yury, Oord, Cas van der, Bochkarev, Anton, Menon, Sarath, Rinaldi, Matteo, Hammerschmidt, Thomas, Mrovec, Matous, Thompson, Aidan, Csányi, Gábor, Ortner, Christoph, Drautz, Ralf
Published in npj computational materials (28.06.2021)
Published in npj computational materials (28.06.2021)
Get full text
Journal Article
Atomic cluster expansion: Completeness, efficiency and stability
Dusson, Geneviève, Bachmayr, Markus, Csányi, Gábor, Drautz, Ralf, Etter, Simon, van der Oord, Cas, Ortner, Christoph
Published in Journal of computational physics (01.04.2022)
Published in Journal of computational physics (01.04.2022)
Get full text
Journal Article
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE
Kovács, Dávid Péter, Oord, Cas van der, Kucera, Jiri, Allen, Alice E. A, Cole, Daniel J, Ortner, Christoph, Csányi, Gábor
Published in Journal of chemical theory and computation (14.12.2021)
Published in Journal of chemical theory and computation (14.12.2021)
Get full text
Journal Article
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion
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
Published in The Journal of chemical physics (28.10.2023)
Published in The Journal of chemical physics (28.10.2023)
Get full text
Journal Article
Hyperactive learning for data-driven interatomic potentials
van der Oord, Cas, Sachs, Matthias, Kovács, Dávid Péter, Ortner, Christoph, Csányi, Gábor
Published in npj computational materials (01.01.2023)
Published in npj computational materials (01.01.2023)
Get full text
Journal Article
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
Stark, Wojciech G, van der Oord, Cas, Batatia, Ilyes, Zhang, Yaolong, Jiang, Bin, Csányi, Gábor, Maurer, Reinhard J
Published in Machine learning: science and technology (01.09.2024)
Published in Machine learning: science and technology (01.09.2024)
Get full text
Journal Article
Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
Stark, Wojciech G, van der Oord, Cas, Batatia, Ilyes, Zhang, Yaolong, Jiang, Bin, Csányi, Gábor, Maurer, Reinhard J
Year of Publication 22.03.2024
Year of Publication 22.03.2024
Get full text
Journal Article
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
van der Oord, Cas, Sachs, Matthias, Kovács, Dávid Péter, Ortner, Christoph, Csányi, Gábor
Year of Publication 09.10.2022
Year of Publication 09.10.2022
Get full text
Journal Article
Regularised Atomic Body-Ordered Permutation-Invariant Polynomials for the Construction of Interatomic Potentials
van der Oord, Cas, Dusson, Geneviève, Csanyi, Gabor, Ortner, Christoph
Year of Publication 14.10.2019
Year of Publication 14.10.2019
Get full text
Journal Article
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
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
Year of Publication 06.09.2023
Year of Publication 06.09.2023
Get full text
Journal Article
Atomic Cluster Expansion: Completeness, Efficiency and Stability
Dusson, Genevieve, Bachmayr, Markus, Csanyi, Gabor, Drautz, Ralf, Etter, Simon, van der Oord, Cas, Ortner, Christoph
Year of Publication 08.11.2019
Year of Publication 08.11.2019
Get full text
Journal Article
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Lysogorskiy, Yury, van der Oord, Cas, Bochkarev, Anton, Menon, Sarath, Rinaldi, Matteo, Hammerschmidt, Thomas, Mrovec, Matous, Thompson, Aidan, Csányi, Gábor, Ortner, Christoph, Drautz, Ralf
Year of Publication 01.03.2021
Year of Publication 01.03.2021
Get full text
Journal Article
A foundation model for atomistic materials chemistry
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
Year of Publication 29.12.2023
Year of Publication 29.12.2023
Get full text
Journal Article
Hyperactive Learning (HAL) for Data-Driven Interatomic Potentials
Cas van der Oord, Sachs, Matthias, Dávid Péter Kovács, Ortner, Christoph, Csányi, Gábor
Published in arXiv.org (07.11.2022)
Get full text
Published in arXiv.org (07.11.2022)
Paper
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
Witt, William C, Cas van der Oord, 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
Published in arXiv.org (07.09.2023)
Get full text
Published in arXiv.org (07.09.2023)
Paper
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Lysogorskiy, Yury, Cas van der Oord, Bochkarev, Anton, Menon, Sarath, Rinaldi, Matteo, Hammerschmidt, Thomas, Mrovec, Matous, Thompson, Aidan, Csányi, Gábor, Ortner, Christoph, Drautz, Ralf
Published in arXiv.org (01.03.2021)
Get full text
Published in arXiv.org (01.03.2021)
Paper