https://github.com/metatensor/featomic

Computing representations for atomistic machine learning
https://github.com/metatensor/featomic

Last synced: about 18 hours ago
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Computing representations for atomistic machine learning

• Host: GitHub
• URL: https://github.com/metatensor/featomic
• Owner: metatensor
• License: bsd-3-clause
• Created: 2020-09-24T14:28:34.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2024-11-18T13:30:51.000Z (about 2 months ago)
• Last Synced: 2024-11-18T15:12:28.043Z (about 2 months ago)
• Language: Rust
• Homepage: http://metatensor.github.io/featomic/
• Size: 10.4 MB
• Stars: 44
• Watchers: 7
• Forks: 13
• Open Issues: 39
• Metadata Files:
  • Readme: README.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS

Awesome Lists containing this project

• best-of-atomistic-machine-learning - GitHub - 46% open · ⏱️ 20.12.2024): (Representation Engineering)

README

        
Featomic

=========

|test| |docs| |cov|

Featomic is a library for the efficient computing of representations for atomistic

machine learning also called "descriptors" or "fingerprints". These representations

can be used for atomistic machine learning (ml) models including ml potentials,

visualization or similarity analysis.

The core of the library is written in Rust and we provide

APIs for C/C++ and Python as well.

.. warning::

    **Featomic is still as the proof of concept stage. You should not use it for

    anything important.**

List of implemented representations

###################################

.. inclusion-marker-representations-start

.. list-table::

   :widths: 25 50 20

   :header-rows: 1

   * - representation

     - description

     - gradients

   * - Spherical expansion

     - Atoms are represented by the expansion of their neighbor's density on

       radial basis and spherical harmonics. This is the core of representations

       in SOAP (Smooth Overlap of Atomic Positions)

     - positions, strain, cell

   * - SOAP radial spectrum

     - Atoms are represented by 2-body correlations of their neighbors' density

     - positions, strain, cell

   * - SOAP power spectrum

     - Atoms are represented by 3-body correlations of their neighbors' density

     - positions, strain, cell

   * - LODE Spherical Expansion

     - Core of representations in LODE (Long distance equivariant)

     - positions

   * - Sorted distances

     - Each atom is represented by a vector of distance to its neighbors within

       the spherical cutoff

     - no

   * - Neighbor List

     - Each pair is represented by the vector between the atoms. This is

       intended to be used as a starting point for more complex representations

     - positions

   * - AtomicComposition

     - Obtaining the stoichiometric information of a system

     - positions, strain, cell

.. inclusion-marker-representations-end

For details, tutorials, and examples, please have a look at our `documentation`_.

.. _`documentation`: https://metatensor.github.io/featomic/index.html

.. |test| image:: https://img.shields.io/github/check-runs/metatensor/featomic/main?logo=github&label=tests

    :alt: Tests status

    :target: https://github.com/metatensor/featomic/actions?query=branch%3Amain

.. |docs| image:: https://img.shields.io/badge/documentation-latest-sucess

    :alt: Documentation

    :target: `documentation`_

.. |cov| image:: https://codecov.io/gh/metatensor/featomic/branch/main/graph/badge.svg

    :alt: Coverage Status

    :target: https://codecov.io/gh/metatensor/featomic