.. include:: api_overview.rst

Data 
====
.. automodule:: mlatom.data
    :members:
    :exclude-members: spectra_similarity
  
Models 
======

.. _methods:

methods
++++++++

.. automodule:: mlatom.models
    :members: methods

AIQM1
-----
.. automodule:: mlatom.aiqm1
    :members:

.. _ml_model:

ml_model
++++++++

.. automodule:: mlatom.models
    :members: ani, dpmd, gap, physnet, sgdml

.. _model_tree_node:

model_tree_node
+++++++++++++++

.. automodule:: mlatom.models
    :members: model_tree_node

Interfaces 
++++++++++
.. automodule:: mlatom.interfaces
    :members: 

TorchANI
--------

.. automodule:: mlatom.interfaces.torchani_interface
    :members: 

DeepMD-kit
----------

.. automodule:: mlatom.interfaces.dpmd_interface
    :members:

GAP/QUIP
--------

.. automodule:: mlatom.interfaces.gap_interface
    :members:

PhysNet
-------

.. automodule:: mlatom.interfaces.physnet_interface
    :members:

sGDML
-----

.. automodule:: mlatom.interfaces.sgdml_interface
    :members:    

Gaussian
--------

.. automodule:: mlatom.interfaces.gaussian_interface
    :members:

DFT-D4
------

.. automodule:: mlatom.interfaces.dftd4_interface
    :members:

PySCF 
-----

.. automodule:: mlatom.interfaces.pyscf_interface
    :members:

Sparrow
-------

.. automodule:: mlatom.interfaces.sparrow_interface
    :members:

.. ORCA
.. ----

.. .. automodule:: mlatom.interfaces.orca 
..     :members:

xTB
---

.. automodule:: mlatom.interfaces.xtb_interface
    :members:

MNDO
----

.. automodule:: mlatom.interfaces.mndo_interface 
    :members:

Simulations
===========
.. automodule:: mlatom.simulations
    :members:

MD
+++
.. automodule:: mlatom.md 
    :members:

initial_conditions
------------------
.. automodule:: mlatom.initial_conditions
    :members: