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SimonEnsemble / Xtals.jl

working with crystal structures
MIT License
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descriptors #73

Open SimonEnsemble opened 6 years ago

SimonEnsemble commented 6 years ago

pore size, surface area, void fraction... what other descriptors? These are good to implement in case we want to build statistical models to rule out materials on the basis of quickly computed descriptors.

eahenle commented 3 years ago

largest included and largest free sphere?

SimonEnsemble commented 3 years ago

would be great to have! but to avoid making PM.jl more difficult to install than it already is, by giving it dependencies on Python packages... :laughing:, maybe better in a separate package that operates on an Xtal? actually, this should be in Xtals.jl if anything! and that already depends on a scipy package for the voronoi decomposition of local atomic environments, so maybe not much added complexity by making it depend on one more Python package for implementing largest included sphere?