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@@ -390,6 +390,8 @@ mlcolvar is a Python library aimed to help design data-driven collective-variabl
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This work presents a variant of an electrostatic embedding scheme that allows the embedding of arbitrary machine learned potentials trained on molecular systems in vacuo.
an extension of the message-passing atomic cluster expansion (MACE) architecture that integrates the multipole expansion to model long-range interactions more effi ciently. By incorporating the multipole expansion, FieldMACE eff ectively captures environmental and long-range eff ects in both ground and excited states.
This repository contains data and software regarding the paper submited to JCIM, entitled "Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) approach".
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