https://github.com/muhrin/milad
Moment Invariants Local Atomic Descriptor
https://github.com/muhrin/milad
Last synced: 3 months ago
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Moment Invariants Local Atomic Descriptor
- Host: GitHub
- URL: https://github.com/muhrin/milad
- Owner: muhrin
- Created: 2020-04-23T09:14:24.000Z (almost 5 years ago)
- Default Branch: develop
- Last Pushed: 2024-08-20T12:50:12.000Z (8 months ago)
- Last Synced: 2025-01-23T02:14:40.855Z (3 months ago)
- Language: Jupyter Notebook
- Size: 17.2 MB
- Stars: 31
- Watchers: 4
- Forks: 2
- Open Issues: 0
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Metadata Files:
- Readme: README.rst
Awesome Lists containing this project
- best-of-atomistic-machine-learning - GitHub
README
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 `_.
Contact martin [at] digitalbaker.net for more details.
MILAD is FOSS, under the GPLv3 license.