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Fix link to workflow page for test banner (#188)
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PicoCentauri authored May 17, 2024
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Expand Up @@ -4,9 +4,8 @@ metatensor-models
|tests| |codecov| |docs|

.. warning::

**metatensor-models is still very early in the concept stage. You should not use it
for anything important.**
**metatensor-models is still very early in the concept stage. You should not use it
for anything important.**

This is a repository for models using metatensor, in one shape or another. The only
requirement is for these models to be able to take metatensor objects as inputs and
Expand All @@ -17,73 +16,60 @@ case, this repository can simply contain a wrapper to an external model.
What is metatensor-models?
##########################

The idea behind ``metatensor-models`` is to have a general hub
that provide an homogeneous environment and user interface to
train, export and evaluate ML models and to
connect those models with various MD engines (e.g. ``LAMMPS``, ``i-PI``, ``ASE`` ...).
``metatensor-models`` is the tool that transforms every ML architecture in an
end-to-end model. Any custom ML architecture compatible with TorchScript
can be integrated in ``metatensor-models``, gaining automatic access to
a training and evaluation interface, as well as compatibility with various MD engines.
The idea behind ``metatensor-models`` is to have a general hub that provide an
homogeneous environment and user interface to train, export and evaluate ML models and
to connect those models with various MD engines (e.g. ``LAMMPS``, ``i-PI``, ``ASE``
...). ``metatensor-models`` is the tool that transforms every ML architecture in an
end-to-end model. Any custom ML architecture compatible with TorchScript can be
integrated in ``metatensor-models``, gaining automatic access to a training and
evaluation interface, as well as compatibility with various MD engines.

Note: ``metatensor-models`` does not provide `per se` mathematical functionalities but
relies on external models that implement the various architectures.

Features
########

- **Custom ML Architecture**: Integrate any TorchScriptable ML model to explore
innovative architectures.

innova
- **MD Engine Compatibility**: Supports various MD engines for diverse research and
application needs.

- **Streamlined Training**: Automated process leveraging MD-generated data to optimize
ML models with minimal effort.

- **HPC Compatibility**: Efficient in HPC environments for extensive simulations.

- **Future-Proof**: Extensible to accommodate advancements in ML and MD fields.

.. marker-architectures
List of Implemented Architectures
#################################

Currently metatensor-models supports the following architectures for building an
atomistic model.

.. list-table::
:widths: 34 66
:header-rows: 1

* - Name
- Description

* - SOAP BPNN
- A Behler-Parrinello neural network with SOAP features

* - Alchemical Model
- A Behler-Parrinello neural network with SOAP features
and Alchemical Compression of the composition space

* - PET
- Point Edge Transformer (PET), interatomic machine learning potential
:widths: 34 66
:header-rows: 1

* - Name
- Description
* - SOAP BPNN
- A Behler-Parrinello neural network with SOAP features
* - Alchemical Model
- A Behler-Parrinello neural network with SOAP features and Alchemical Compression
of the composition space
* - PET
- Point Edge Transformer (PET), interatomic machine learning potential

.. marker-documentation
Documentation
-------------

For details, tutorials, and examples, please have a look at our
`documentation <https://lab-cosmo.github.io/metatensor-models/latest/>`_.

.. marker-installation
Installation
------------

You can install metatensor-models with pip:

.. code-block:: bash
Expand All @@ -106,9 +92,9 @@ Shell Completion
``zsh``. Since it is difficult to automatically configure shell completions in a robust
manner, you must manually configure your shell to enable its completion support.

To make the completions available, source the definitions as
part of your shell's startup. Add the following to your ``~/.bash_profile``,
``~/.zshrc`` (or, if they don't exist, ``~/.profile``):
To make the completions available, source the definitions as part of your shell's
startup. Add the following to your ``~/.bash_profile``, ``~/.zshrc`` (or, if they don't
exist, ``~/.profile``):

.. code-block:: bash
Expand All @@ -118,7 +104,6 @@ part of your shell's startup. Add the following to your ``~/.bash_profile``,
Having problems or ideas?
-------------------------

Having a problem with metatensor-models? Please let us know by `submitting an issue
<https://github.com/metatensor-models/issues>`_.

Expand All @@ -129,21 +114,19 @@ Submit new features or bug fixes through a `pull request
Contributors
------------

Thanks goes to all people that make metatensor-models possible:

.. image:: https://contrib.rocks/image?repo=lab-cosmo/metatensor-models
:target: https://github.com/lab-cosmo/metatensor-models/graphs/contributors
:target: https://github.com/lab-cosmo/metatensor-models/graphs/contributors

.. |tests| image:: https://github.com/lab-cosmo/metatensor-models/workflows/Tests/badge.svg
:alt: Github Actions Tests Job Status
:target: (https://github.com/lab-cosmo/metatensor-models/\
actions?query=workflow%3ATests)
:alt: Github Actions Tests Job Status
:target: https://github.com/lab-cosmo/metatensor-models/actions?query=workflow%3ATests

.. |codecov| image:: https://codecov.io/gh/lab-cosmo/metatensor-models/branch/main/graph/badge.svg
:alt: Code coverage
:target: https://codecov.io/gh/lab-cosmo/metatensor-models
:alt: Code coverage
:target: https://codecov.io/gh/lab-cosmo/metatensor-models

.. |docs| image:: https://img.shields.io/badge/documentation-latest-sucess
:alt: Documentation
:target: https://lab-cosmo.github.io/metatensor-models/latest/
:alt: Documentation
:target: https://lab-cosmo.github.io/metatensor-models/latest/

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