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I am currently working with M3GNet to learn the atomic environment of a two-species system composed of a bulk material and an interstitial element. My goal is to center the system around the interstitial element so that the local atomic environment is described with respect to it.
I have reviewed the available literature and example codes, but I have not found a clear method to achieve this centering in M3GNet. I would greatly appreciate it if you could confirm whether this functionality is supported, and if so, provide an example or guidance on how to implement it.
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To whom it may concern,
I am currently working with M3GNet to learn the atomic environment of a two-species system composed of a bulk material and an interstitial element. My goal is to center the system around the interstitial element so that the local atomic environment is described with respect to it.
I have reviewed the available literature and example codes, but I have not found a clear method to achieve this centering in M3GNet. I would greatly appreciate it if you could confirm whether this functionality is supported, and if so, provide an example or guidance on how to implement it.
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