Deep Learning Neural Network Potential for Simulating Gaseous Adsorption in Metal-Organic Frameworks
نویسندگان
چکیده
This study proposes ab initio neural network force fields with physically motivated features to offer superior accuracy in describing adsorbate–adsorbent interactions of nonpolar (CO 2 ) and polar (H O CO) molecules metal–organic frameworks open-metal sites.
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ژورنال
عنوان ژورنال: Materials advances
سال: 2022
ISSN: ['2633-5409']
DOI: https://doi.org/10.1039/d1ma01152a