Geometry Analysis and Coverage Dependence Part 1 #46
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otherwise issues can occur with constraints during the structure comparison
note RMG has a function for doing this, but it is too slow for the graphs including all surface sites
…nerate an electronic representation of molecule
this is mostly to faciliate visualization of sites
…ite identities) a particular adsorbate can have
…at the workflow can continue
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This adds a lot of technology developed for coverage dependence, primarily a set of tools for doing 3D to 2D for adsorbates and transition states.