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Brahmananda Chakraborty

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#diffusion models Dataset Open access Oct 2026

DFT training data and fine-tuned MACE model for lithium storage and transport in Cu8B14 monolayers

This dataset accompanies the manuscript “Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics”. The archive contains the DFT-labelled configurations used to fine-tune a MACE-MP-0 interatomic potential for Cu-B-Li systems, including th...

Subhasis Sarkar, Rajnendra Singh, Brahmananda Chakraborty et al. · 0 citations

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