From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

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Abstract

for bulk structures not included in the training set, are insensitive to such offsets. Therefore, forces, which are the relevant properties for molecular dynamics simulations, provide a realistic estimate of the accuracy of atomistic potentials.

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Eckhoff et al. (Wed,) studied this question.

synapsesocial.com/papers/6a1ac5299fa30811a0b9197e https://doi.org/https://doi.org/10.1021/acs.jctc.8b01288

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From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

Key Points

Abstract

Cite This Study

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