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How to Train a neural network interatomic potential using Allegro and Perform Molecular Dynamics with CP2K
This Colab tutorial illustrates how to train an equivariant neural network interatomic potential for bulk water using the Allegro framework. You will learn how to train a model, deploy it in production, and run molecular dynamics simulations in CP2K
. The training and inference will be carried out on the GPU provided by the Colab environment.
Allegro is designed for constructing highly accurate and scalable interatomic potentials for molecular dynamics simulations. The methodology is described in detail in this paper (10.1038/s41467-023-36329-y). An open-source package (https://github.com/mir-group/allegro) that implements Allegro, built on the nequip framework was developed by the Allegro and NequIP (https://github.com/mir-group/nequip) authors.
Inference in CP2K is performed through the MM
package of CP2K, Fist. As an example, the relevant section for Allegro (or similarly for NequIP) is:
- Allegro_si_MD.inp
&ALLEGRO ATOMS Si PARM_FILE_NAME Allegro/si-deployed.pth UNIT_COORDS angstrom UNIT_ENERGY eV UNIT_FORCES eV*angstrom^-1 &END ALLEGRO
where the si-deployed.pth
refers to the PyTorch model that was deployed using the Allegro framework, and the UNIT
tags refer to the units of the coordinates, energy and forces of the model itself.
For additional references on NequIP, Allegro and equivariant neural networks (e3nn) see:
- Allegro paper 10.1038/s41467-023-36329-y and code https://github.com/mir-group/allegro
- NequIP paper 10.1038/s41467-022-29939-5 and code https://github.com/mir-group/nequip
- NequIP/Allegro Tutorial on LAMMPS by the authors of the above papers, see Colab notebook here
- For an introduction to e3nn see here, 10.5281/zenodo.7430260