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LitMove (Lithium Movement) is an analysis code that maps Li-ions belonging to a structure to a defined reference structure and detects their movement (specifically from MD or NEB results), including to which tuple and cage the Li-ions belong. The aim is to study the diffusion pathways of Li-ions in a solid-state electrolyte.

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LitMove: looking at how Li-ions diffuse - one dance at a time!

Description

TLDR: Stability is a mess, be chaotic!

A work in progress as a part of master's thesis identifying atoms' diffusion; behavior in interacting between themselves – how an atom prefers to stay within/ join a group instead of the others.

Documentation

For explanation of inputs and outputs check this: LitMove

For code packages documentation check this: Atomic Positionism

About

LitMove (Lithium Movement) is an analysis code that maps Li-ions belonging to a structure to a defined reference structure and detects their movement (specifically from MD or NEB results), including to which tuple and cage the Li-ions belong. The aim is to study the diffusion pathways of Li-ions in a solid-state electrolyte.

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