Moment Invariants Local Atomic Descriptor

Navigation

Verified details

These details have been verified by PyPI
Maintainers
Avatar for martin.uhrin from gravatar.com martin.uhrin

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU General Public License v3 (GPLv3) (GPLv3)
  • Author: Martin Uhrin
  • Tags machine learning, atomic descriptor, moment invariants
Classifiers

Project description

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.

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for martin.uhrin from gravatar.com martin.uhrin

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU General Public License v3 (GPLv3) (GPLv3)
  • Author: Martin Uhrin
  • Tags machine learning, atomic descriptor, moment invariants
Classifiers

Release history Release notifications | RSS feed

0.3.1

0.3.0

This version

0.2.4

0.2.3

0.2.2

0.2.1

0.2.0

0.1.1

0.1.0

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

milad-0.2.4.tar.gz (6.0 MB view details)

Uploaded Source

Built Distribution

milad-0.2.4-py2.py3-none-any.whl (6.2 MB view details)

Uploaded Python 2 Python 3

File details

Details for the file milad-0.2.4.tar.gz.

File metadata

  • Download URL: milad-0.2.4.tar.gz
  • Upload date:
  • Size: 6.0 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.2.0 pkginfo/1.7.0 requests/2.25.1 setuptools/52.0.0.post20210125 requests-toolbelt/0.9.1 tqdm/4.59.0 CPython/3.8.5

File hashes

Hashes for milad-0.2.4.tar.gz
Algorithm Hash digest
SHA256 ed78fa7444bdb9d37e3ae52df90a2448319c31ea097602318e7cbeb4ccd09e91
MD5 b068d2bc8cc76c9e9f9b5db89c29febd
BLAKE2b-256 2b952c1f18bc6bde4bad4dffe52d558e672af99446bd8bacfce562de005f552c

See more details on using hashes here.

File details

Details for the file milad-0.2.4-py2.py3-none-any.whl.

File metadata

  • Download URL: milad-0.2.4-py2.py3-none-any.whl
  • Upload date:
  • Size: 6.2 MB
  • Tags: Python 2, Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.2.0 pkginfo/1.7.0 requests/2.25.1 setuptools/52.0.0.post20210125 requests-toolbelt/0.9.1 tqdm/4.59.0 CPython/3.8.5

File hashes

Hashes for milad-0.2.4-py2.py3-none-any.whl
Algorithm Hash digest
SHA256 00335f53b8b370d88ed4b56cdaad44b978234ffaf1cafa0cbb8306a793833772
MD5 fb113a1e70ab76953fa4eaa4345b2bd3
BLAKE2b-256 1aa6be50af701898c97c5cd19adb7033565a0c6d088f8d95de24b261c2bfc722

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page