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Feature request: add a check for minimum interatomic distance #859

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zhyan0603 opened this issue Jan 8, 2025 · 0 comments
Open

Feature request: add a check for minimum interatomic distance #859

zhyan0603 opened this issue Jan 8, 2025 · 0 comments

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@zhyan0603
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Hi all,

I would like to suggest a new feature that could be useful for many users: checking the minimum interatomic distances before the simulation starts.

Before starting a simulation, it's important to ensure that the initial atomic configuration is physically reasonable. One common issue is atoms being placed too close to each other, which can lead to unphysical forces or numerical instabilities. A pre-simulation check for the minimum interatomic distance can help users identify and fix such issues early.

Thank you for considering this suggestion! I would be happy to provide more details or assist with testing if needed.

Best regards,
Zihan

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