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Separate class for core EMLE functionality #28
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…s/reference models
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The basis for implementing training and error analysis scripts as an integral part of
emle-engine
. TheEMLEBase
class provides predictions for valence shell widths, core charges, valence charges, and the 3Nx3NA
matrix from the Thole model. It also accepts (padded) batches of coordinates and atomic numbers, instead of a single molecule, which will be necessary for training. The code responsible for calculating the interaction with MM point charges (and therefore not relevant for training) is kept in theEMLE
class.Minor changes:
alpha_mode='reference'
model has been redefined such that the fullk
is calculated as the product ofk_Z
and an additional scaling factor. This effectively makes thereference
(GPR-based) polarizability model a correction to thespecies
model: if the correction factor is not applied, the species model is recovered. This allows to keep only one default model instead of two separate ones.