AENET-LAMMPS and AENET-TINKER

[Artrith, N. (Nong)]

Dear ænet community,

In case you are working on ænet and would like to use your ANN potentials to run MD simulations, you can take a look at our newly published article:

AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials, M. S. Chen, T. Morawietz, H. Mori, T. E. Markland and N. Artrith, J. Chem. Phys. (2021) just accepted.

Or see a preprint here: https://arxiv.org/abs/2107.11311

Tutorials that demonstrate the usage can be found at:

[1] aenet-tinker (tutorial of running short MD simulation for amorphous LiSi): 

https://github.com/atomisticnet/aenet-tinker/tree/master/tutorial

[2] aenet-lammps (tutorial of short MD simulation liquid bulk water): 

https://github.com/atomisticnet/aenet-lammps/tree/master/tutorial

https://colab.research.google.com/drive/1Km8JVFM2DCeElAeE2n_WgMgLa7IU_IFh?usp=sharing 

[3] aenet-lammps (tutorial of short MD simulation BCC iron): 

https://github.com/HidekiMori-CIT/aenet-lammps/tree/master/tutorial

Let us know if you have any questions, we are happy to help to get started.

Best regards,

Nong and team

=========================

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