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globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Add code for scoring lattice strain #30

Closed WardLT closed 12 months ago

WardLT commented 1 year ago

Compute the maximum lattice strain from an MD trajectory

WardLT commented 1 year ago

@williamyxl , I opted to compute the maximum strain in a way that accounts for shear. Is that OK?

williamyxl commented 1 year ago

@williamyxl , I opted to compute the maximum strain in a way that accounts for shear. Is that OK?

That's a great idea. Good job.