QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models
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Abstract: We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art "machine-learned interatomic potentials". We (i) establish an a priori error estimate for the QM/MM approximations in terms of matching conditions between the MM and QM models, and (ii) demonstrate how to use these matching conditions to construct practical machine learned MM potentials specifically for QM/MM simulations.
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Cites work
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Cited in
(11)- Adaptive QM/MM coupling for crystalline defects
- A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
- Technique of definition areas requiring a quantum description within of the hybrid method (quantum mechanics/molecular mechanics)
- Surrogate models for vibrational entropy based on a spatial decomposition
- A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
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- Approximation of correlation functions in phase-field crystal model by machine learning approach
- A theoretical case study of the generalization of machine-learned potentials
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