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emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations. (2024)

First Author: Zinovjev K

Attributed to: Simulating catalysis: Multiscale embedding of machine learning potentials funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.4c00248

PubMed Identifier: 38804055

Publication URI: http://europepmc.org/abstract/MED/38804055

Type: Journal Article/Review

Volume: 20

Parent Publication: Journal of chemical theory and computation

Issue: 11

ISSN: 1549-9618