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Commit 2d5ffb45 authored by mkirsz's avatar mkirsz
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new MLIPs section

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.. Tadah! documentation master file, created by Welcome to the Tadah! Website
sphinx-quickstart on Sat Aug 14 23:30:23 2021. =============================
You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
Welcome to Tadah!'s documentation! .. seealso::
=================================== For our interatomic potentials, see :ref:`mlips`.
Visit the Tadah! Git repository for more resources: https://git.ecdf.ed.ac.uk/tadah
.. toctree:: .. toctree::
:maxdepth: 2 :maxdepth: 2
:caption: General :caption: General Information
intro.rst intro.rst
installation.rst installation.rst
contribute.rst contribute.rst
LICENSE.rst LICENSE.rst
mlips.rst
---- ----
.. toctree:: .. toctree::
:maxdepth: 2 :maxdepth: 2
:caption: Usage :caption: How to Use Tadah!
quickstart.rst quickstart.rst
cli.rst cli.rst
...@@ -35,7 +36,7 @@ Welcome to Tadah!'s documentation! ...@@ -35,7 +36,7 @@ Welcome to Tadah!'s documentation!
.. toctree:: .. toctree::
:maxdepth: 2 :maxdepth: 2
:caption: API :caption: API Reference
API/atom.rst API/atom.rst
API/basisfunctions.rst API/basisfunctions.rst
...@@ -53,7 +54,7 @@ Welcome to Tadah!'s documentation! ...@@ -53,7 +54,7 @@ Welcome to Tadah!'s documentation!
API/st_descriptors.rst API/st_descriptors.rst
API/st_descriptors_db.rst API/st_descriptors_db.rst
Indices and tables Indices and Tables
================== ==================
* :ref:`genindex` * :ref:`genindex`
......
.. _mlips:
Trained MLIPs
=============
Here you can find interatomic potentials created by our group and gain insight into our current projects.
N2
--
Machine-learned interatomic potential specifically designed to study the phase diagram of N₂ up to 10 GPa. The model requires the Tadah!LAMMPS plugin to be installed (:ref:`installation_lammps`).
:download:`Tadah!N2 <mlips/tadah.n2>`
`Understanding solid nitrogen through molecular dynamics simulations with a machine-learning potential <https://doi.org/10.1103/PhysRevB.110.184107>`_
Kr
--
A two-body interatomic potential that performs exceptionally well given its simplicity. Two versions are provided. The first model (`Tadah!Kr1`) was fitted to CCSD(T) dimers, while the second model's energies were corrected using equilateral Kr trimers (`Tadah!Kr2`).
Both potentials are provided in two formats: the native Tadah! format, which requires the Tadah!LAMMPS plugin (:ref:`installation_lammps`), and a tabulated potential formatted for LAMMPS pair_style table.
:download:`Tadah!Kr1 <mlips/tadah.kr1>`
:download:`Tadah!Kr1 tabulated <mlips/tadah.kr1.tab>`
:download:`Tadah!Kr2 <mlips/tadah.kr2>`
:download:`Tadah!Kr2 tabulated <mlips/tadah.kr2.tab>`
**Under review**
`This link will be updated once published <https://doi.org/>`_
Ta
--
General-purpose and transferable machine learning interatomic potential for tantalum.
**Work in progress**
H2O
---
**Work in progress**
CH4
---
**Work in progress**
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