AENET tutorial (Deepnote) at the 2021 Psi-k ML interatomic potentials workshop

[Artrith, N. (Nong)]

Dear ænet community,

For your information, I prepared an ænet tutorial for the Psi-k MLIP workshop 2021 (https://www.mlip-workshop-2021.xyz/speakers). The materials are available on:

https://github.com/atomisticnet/psi-k-mlip-workshop-2021 

The tutorial is designed to run on Deepnote (https://deepnote.com), and the Deepnote project will later be made available at:

https://deepnote.com/project/Nong-Artrith-AENET-v6vTdPemQP208Dwl9EI2Hg

There are three notebooks in the Deepnote project:

- 01-aenet-installation.ipynb: ænet and ASE installation

- 02-aenet-lammps-setup.ipynb: LAMMPS and aenet-LAMMPS installation

- 03-aenet-tutorial-ipynb: The actual tutorial

Note that running the second notebook takes quite long because it compiles LAMMPS.

Best regards,

Nong

P.S. If you make use of ænet, please cite the following references as appropriate:

A more in-depth tutorial for the construction of ANN potentials can be found in:

A.M. Miksch, T. Morawietz, J. Kästner, A. Urban, N. Artrith, “Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale Simulations”, Mach. Learn.: Sci. Technol. 2 (2021) 031001.

The atomic energy network (ænet) package: http://ann.atomistic.net

N. Artrith and A. Urban, Comput. Mater. Sci. 114 (2016) 135-150.

N. Artrith, A. Urban, and G. Ceder, Phys. Rev. B 96 (2017) 014112.

The ænet-LAMMPS interface:

M. S. Chen, T. Morawietz, H. Mori, T. E. Markland, and N. Artrith, J. Chem. Phys. 155 (2021) 074801.

The atomic simulation environment (ASE): https://wiki.fysik.dtu.dk/ase/

A. H. Larsen et al., J. Phys.: Condens. Matter 29 (2017) 273002.

The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS): https://www.lammps.org

A. P. Thompson et al., Comp. Phys. Commun. 271 (2022) 10817.

Contact: N. Artrith (n.ar...@uu.nl), M. S. Chen (mi...@stanford.edu), A. M. Miksch (mik...@theochem.uni-stuttgart.de), A. Urban (a.u...@columbia.edu)

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Nongnuch Artrith, 

Assistant Professor

Debye Institute for Nanomaterials Science, Utrecht University

David de Wiedgebouw, Office 4.66, Universiteitsweg 99, 3584 CG Utrecht

Email: n.ar...@uu.nl

Phone: +31-6-28-15-97-99

Web: https://www.uu.nl/staff/NArtrith