References#

[AFPG12]

H.M. Aktulga, J.C. Fogarty, S.A. Pandit, and A.Y. Grama. Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques. Parallel Computing, 38:245–259, 2012. doi:10.1016/j.parco.2011.08.005.

[CZW+22]

Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, and John Z H Zhang. Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT. Phys. Chem. Chem. Phys., 24:11801–11811, 2022. doi:10.1039/D2CP00710J.

[FTS+16]

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox. Gaussian 16 Revision A.03. 2016. Gaussian Inc. Wallingford CT.

[KuhneIDelBen+20]

Thomas D Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valéry Weber, Urban Borštnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Müller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Glöß, Michael Lass, Iain Bethune, Christopher J Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, and Jürg Hutter. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. J. Chem. Phys., 152:194103, 2020. doi:10.1063/5.0007045.

[LJC+22]

Denghui Lu, Wanrun Jiang, Yixiao Chen, Linfeng Zhang, Weile Jia, Han Wang, and Mohan Chen. DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models. J. Chem. Theory Comput., 18:5559–5567, 2022. doi:10.1021/acs.jctc.2c00102.

[OBoyleBJ+11]

Noel M O'Boyle, Michael Banck, Craig A James, Chris Morley, Tim Vandermeersch, and Geoffrey R Hutchison. Open Babel: An open chemical toolbox. J. Cheminform., 3:33, 2011. doi:10.1186/1758-2946-3-33.

[TAB+22]

Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in 't Veld, Axel Kohlmeyer, Stan G. Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, Julien Tranchida, Christian Trott, and Steven J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun., 271:108171, 2022. doi:10.1016/j.cpc.2021.108171.

[WZHE18]

Han Wang, Linfeng Zhang, Jiequn Han, and Weinan E. DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics. Comput. Phys. Commun., 228:178–184, 2018. doi:10.1016/j.cpc.2018.03.016.

[ZCC+20]

Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Haisheng Ren, John Z. H. Zhang, and Tong Zhu. ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations. Phys. Chem. Chem. Phys., 22(2):683–691, 2020. doi:10.1039/C9CP05091D.

[ZCX+20]

Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu, and John Z H Zhang. Complex reaction processes in combustion unraveled by neural network- based molecular dynamics simulation. Nat. Commun., 11:5713, 2020. doi:10.1038/s41467-020-19497-z.

[ZWC+20]

Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E. DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models. Comput. Phys. Commun., 253:107206, 2020. doi:10.1016/j.cpc.2020.107206.