milad

Name	milad JSON
Version	0.3.1 JSON
	download
home_page	https://github.com/muhrin/milad.git
Summary	Moment Invariants Local Atomic Descriptor
upload_time	2024-08-20 12:51:42
maintainer	None
docs_url	None
author	Martin Uhrin
requires_python	>=3.6
license	GPLv3
keywords	machine learning atomic descriptor moment invariants
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            Moment Invariants Local Atomic Descriptor
=========================================

.. image:: docs/source/img/milad_logo.svg
   :alt: MILAD logo

.. image:: docs/source/img/encode_decode.png
   :alt: 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 <https://arxiv.org/abs/2104.09319>`_.

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

MILAD is FOSS, under the GPLv3 license.



            

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