InfluenceFunctional / MXtalTools

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Finite cluster convolution mode #46

Closed InfluenceFunctional closed 1 year ago

InfluenceFunctional commented 1 year ago

Appropriate cutoffs & exclusions. Atom-wise output. Local features input.

InfluenceFunctional commented 1 year ago

Quite easy to set up for all entries in a single large crystal. Only next step if we don't want to readout the whole thing (e.g., finite carve-out of larger sample) is to only read out samples within a sufficiently small central radius.