Skip to content

Commit

Permalink
Merge branch 'notebooks' of https://github.com/mir-group/flare into n…
Browse files Browse the repository at this point in the history
…otebooks
  • Loading branch information
jonpvandermause committed Sep 15, 2024
2 parents 5978f8a + 63fc8ad commit f0567ae
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -32,8 +32,8 @@ Documentation of the code can be accessed here: https://mir-group.github.io/flar

### Google Colab Tutorials

[FLARE (ACE descriptors + sparse GP)](https://colab.research.google.com/drive/1QcHf5FVU_juZOvQ49FliJVzhon8MJ6PO)
The tutorial shows how to run flare with ACE and SGP 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)](https://github.com/mir-group/flare/blob/notebooks/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 (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`.
Expand Down

0 comments on commit f0567ae

Please sign in to comment.