A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors-Reference-Cited by-同舟云学术

A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors

Published:2022 Issue:19 Volume:24 Page:11882-11897
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tayfuroglu Omer¹^ORCID,Kocak Abdulkadir¹^ORCID,Zorlu Yunus¹^ORCID

Affiliation:

1. Department of Chemistry, Gebze Technical University, 41400 Gebze, Kocaeli, Turkey

Abstract

We construct a generic neural network potential (NNP) for IRMOF-n series trained by PBE-D4/def2-TZVP reference data of MOF fragments and identify bulk properties using NNP, much faster than DFT calculations.

Funder

Yükseköğretim Kurulu

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05973D

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