Reference implementation for the algorithms presented in "An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields"

This Python package is a reference implementation of the DECAF fingerprint algorithm, as presented in the manuscript "An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields" (arXiv:1709.09235). It also implements other functionalities such as Gaussian Process Regression and visualization etc.

Keywords

molecualr fingerprints, rotational invariance, feature design, quadrature, Gaussian Process Regression, Python

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