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jonpvandermause authored Sep 15, 2024
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Expand Up @@ -33,7 +33,7 @@ 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. All the trainings use yaml files for configuration.
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 (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`.
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