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Beyond MD17: the reactive xxMD dataset
March 7, 2024, 5:43 a.m. | Zihan Pengmei, Junyu Liu, Yinan Shu
cs.LG updates on arXiv.org arxiv.org
Abstract: System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFFs models is the MD17 dataset and its subsequent extension. These datasets comprise geometries from the equilibrium region of the ground electronic state potential energy surface, sampled from direct adiabatic dynamics. However, many chemical reactions involve significant molecular geometrical deformations, for example, bond breaking. Therefore, MD17 is inadequate to represent a chemical …
abstract arxiv beyond chemistry computational computational chemistry cs.ai cs.lg dataset datasets electronic energy equilibrium extension fields physics.chem-ph popular quant-ph state surface type
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