MDSuite: comprehensive post-processing tool for particle simulations
Tovey, Samuel, Zills, Fabian, Torres-Herrador, Francisco, Lohrmann, Christoph, Brückner, Marco, Holm, Christian
Published in Journal of cheminformatics (11.02.2023)
Published in Journal of cheminformatics (11.02.2023)
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Journal Article
Structure and dynamics in dense ionic fluids: general discussion
Abbott, Andrew P, Atkin, Rob, Bala, Muhammad Dabai, Brown, Stuart J, Bruce, Duncan W, Carbone, Paola, Castiglione, Franca, Costa Gomes, Margarida, Dufrêche, Jean-François, Edler, Karen J, Feeney, Andrew, Goloviznina, Kateryna, Gómez-Estévez, Juan Luis, Groves, Timothy S, Hansen, Benworth, Hendrikse, Rachel, Holm, Christian, Illien, Pierre, Kjellander, Roland, Kornyshev, Alexei, Margulis, Claudio J, Maurer, Joshua, Miao, Shurui, Perkin, Susan, Rezabal, Elixabete, Rocha de Moraes, Beatriz, Roling, Bernhard, Rotenberg, Benjamin, Sangoro, Joshua, Schaeffer, Nicolas, Schönhoff, Monika, Shimizu, Karina, Slattery, John M, Taylor, Neave, Umebayashi, Yasuhiro, van den Bruinhorst, Adriaan, Watanabe, Masayoshi, Zills, Fabian
Published in Faraday discussions (25.10.2024)
Published in Faraday discussions (25.10.2024)
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Journal Article
ZnTrack -- Data as Code
Zills, Fabian, Schäfer, Moritz, Tovey, Samuel, Kästner, Johannes, Holm, Christian
Year of Publication 19.01.2024
Year of Publication 19.01.2024
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Journal Article
Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
Zaverkin, Viktor, Netz, Julia, Zills, Fabian, Köhn, Andreas, Kästner, Johannes
Published in arXiv.org (03.12.2023)
Published in arXiv.org (03.12.2023)
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Journal Article
Zero Shot Molecular Generation via Similarity Kernels
Elijošius, Rokas, Zills, Fabian, Batatia, Ilyes, Norwood, Sam Walton, Kovács, Dávid Péter, Holm, Christian, Csányi, Gábor
Year of Publication 13.02.2024
Year of Publication 13.02.2024
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Journal Article
ZnTrack -- Data as Code
Zills, Fabian, Schäfer, Moritz, Tovey, Samuel, Kästner, Johannes, Holm, Christian
Published in arXiv.org (19.01.2024)
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Published in arXiv.org (19.01.2024)
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Zero Shot Molecular Generation via Similarity Kernels
Rokas Elijošius, Zills, Fabian, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Holm, Christian, Csányi, Gábor
Published in arXiv.org (13.02.2024)
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Published in arXiv.org (13.02.2024)
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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
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Journal Article
A foundation model for atomistic materials chemistry
Ilyes Batatia, 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, Flaviano Della Pia, Deringer, Volker L, Rokas Elijošius, 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, Ioan-Bogdan Magdău, Michaelides, Angelos, Moore, J Harry, Naik, Aakash A, Niblett, Samuel P, Sam Walton Norwood, 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, Cas van der Oord, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C, Zills, Fabian, Csányi, Gábor
Published in arXiv.org (01.03.2024)
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Published in arXiv.org (01.03.2024)
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