InfluenceFunctional / MXtalTools

BSD 3-Clause "New" or "Revised" License
8 stars 1 forks source link

Confirm size extensivity of rdf distance & appropriately normalize #65

Closed InfluenceFunctional closed 1 year ago

InfluenceFunctional commented 1 year ago

Raw distance correlates strongly with number of atoms (should be approx linear).

After dividing out molecule num atoms, only relatively weak correlations left, mostly based on crystal density and molecule shape, which is good/to be expected.