Teoroo-CMC / CCS

Curvature Constrained Splines
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Dictionary of which element pairs to fit is randomly ordered #14

Closed ThijsSmolders closed 1 year ago

ThijsSmolders commented 1 year ago

For example, the following output is generated, but the order of the elements is random and can not be initialised in a consistent manner.

Generating one-body information from training-set. Added elements: O C H Li Generating two-body potentials from one-body information.