FLARE: Active Learning Bayesian Force Fields
============================================

We have a few tutorial notebooks that you can check out and play with.

`FLARE (ACE descriptors + sparse GP) <https://github.com/mir-group/flare/blob/master/tutorials/sparse_gp_tutorial.ipynb>`_.
This tutorial shows how to run flare with a sparse Gaussian process model trained on energy and force data, demoing "offline" training on the MD17 dataset and "online" on-the-fly training of a simple aluminum force field.

`FLARE (ACE descriptors + sparse GP) with LAMMPS <https://colab.research.google.com/drive/1qgGlfu1BlXQgSrnolS4c4AYeZ-2TaX5Y>`_.
The tutorial shows how to compile LAMMPS with FLARE pair style and uncertainty compute code, and use LAMMPS for Bayesian active learning and uncertainty-aware molecular dynamics.

`FLARE (LAMMPS active learning) <https://bit.ly/flarelmpotf>`_.
This tutorial demonstrates new functionality for running active learning all within LAMMPS, with LAMMPS running the dynamics to allow arbitrarily complex molecular dynamics workflows while maintaining a simple interface. This also demonstrates how to use the C++ API directly from Python through `pybind11`. Finally, there's a simple demonstration of phonon calculations with FLARE using `phonopy`.

.. `FLARE (ACE descriptors + sparse GP) Python API <https://colab.research.google.com/drive/18_pTcWM19AUiksaRyCgg9BCpVyw744xv>`_.
.. The tutorial shows how to do the offline and online trainings with python scripts.
.. A video walkthrough of the tutorial, including detailed discussion of expected outputs, is available `here <https://youtu.be/-FH_VqRQrso>`_.

.. `FLARE (2+3-body + GP) <https://colab.research.google.com/drive/1Q2NCCQWYQdTW9-e35v1W-mBlWTiQ4zfT>`_.
.. The tutorial shows how to use flare 2+3 body descriptors and squared exponential kernel to train a Gaussian Process force field on-the-fly.

`Compute thermal conductivity from FLARE and Boltzmann transport equations <https://phoebe.readthedocs.io/en/develop/tutorials/mlPhononTransport.html>`_.
The tutorial shows how to use FLARE (LAMMPS) potential to compute lattice thermal conductivity from Boltzmann transport equation method, 
with `Phono3py <https://phonopy.github.io/phono3py/>`_ for force constants calculations  and `Phoebe <https://mir-group.github.io/phoebe/>`_ for thermal conductivities.

`Using your own customized descriptors with FLARE <https://colab.research.google.com/drive/1VzbIPmx1z-uygKstOYTj2Nqr53AMC5NL?usp=sharing>`_. 
The tutorial shows how to attach your own descriptors with FLARE sparse GP model and do training and testing.

All the tutorials take a few minutes to run on a normal desktop computer or laptop (excluding installation time).