diff --git a/README.rst b/README.rst
index 2ebbbfce9..e9841c692 100644
--- a/README.rst
+++ b/README.rst
@@ -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
@@ -17,65 +16,53 @@ 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 `_.
@@ -83,7 +70,6 @@ For details, tutorials, and examples, please have a look at our
Installation
------------
-
You can install metatensor-models with pip:
.. code-block:: bash
@@ -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
@@ -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
`_.
@@ -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/