Dataset Open Access

Diels-Alder reactions dataset

Rivero, Uxia; Unke, Oliver Thorsten; Meuwly, Markus; Willitsch, Stefan

This is the dataset used for training the PhysNet model in "Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations". It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible "amon" [1] structures of 2,3-dibromo-1,3-butadiene (DBB) and maleic anhydride (MA) at multiple geometries sampled by running Langevin dynamics at 1000 K at the PM7 level of theory. Additional geometries were generated by adaptive sampling [2,3]. In total, the dataset contains 224483 data points.

For more details, see https://arxiv.org/abs/1906.07455.

[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)
[2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)
[3] Behler, J., Int. J. Quantum Chem. 115, 1032 (2015) 

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diels-alder_reactions.npz
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read_data.py
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README.txt
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