Moment Invariants Local Atomic Descriptor

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  • License: GNU General Public License v3 (GPLv3) (GPLv3)
  • Author: Martin Uhrin
  • Tags machine learning, atomic descriptor, moment invariants
  • Requires: Python >=3.6
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MILAD logo The rotationally invariant encoding and decoding of a molecule

This repository contains code for creating rotation invariant descriptions of atomic environments. The resulting fingerprint vectors can be decoded back into the original atomic system allowing one to build generative models of atomic environments in materials or entire molecules.

Code examples will be coming soon!

To find out more check out the paper:

Uhrin, M. (2021). Through the eyes of a descriptor: Constructing complete, invertible, descriptions of atomic environments, arXiv:2104.09319.

Contact martin [at] digitalbaker.net for more details.

MILAD is FOSS, under the GPLv3 license.

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  • License: GNU General Public License v3 (GPLv3) (GPLv3)
  • Author: Martin Uhrin
  • Tags machine learning, atomic descriptor, moment invariants
  • Requires: Python >=3.6
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