A structure translation model for crystal compounds
作者机构：Department of Chemical and Biomolecular EngineeringKAIST291 Daehak-roDaejeon 34141South Korea School of Chemical and Biological EngineeringSeoul National University1Gwanak-roGwanak-guSeoul 08826South Korea
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2023年第9卷第1期
页 面：875-883页
核心收录：
学科分类：08[工学] 0703[理学-化学] 0701[理学-数学] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）]
基 金：This work was supported by the National Research Foundation of Korea the Ministry of Science and ICT under award numbers 2019M3D3A1A01069099
主 题：translation translate relaxed
摘 要：High-throughput virtual screening for crystals aims to discover new materials by evaluating the property of every virtual candidate in the database *** this process,the major computational bottleneck is the costly structural relaxation of each hypothetical material on the large-scale dataset using density functional theory(DFT)***,we present a generative domain translation framework that maps the unrelaxed structural domains to the relaxed domains,enabling data-driven structural *** model predicts the materials formation energy with a small mean absolute error without DFT relaxations,and furthermore can produce the atomic coordinates consistent with the DFT relaxed *** utility of the proposed concept is not restricted to the structural domains,and we expect that it can be extended to translate the domain of easy-to-compute properties into the domain of more difficult properties.
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