AENET-LAMMPS and water model

[Saeed Pourasad]

Dear ænet developers,

Hello.

I would like to use AENET-LAMMPS for studying water properties at different conditions.
According to this very helpful paper: J. Chem. Phys. 155, 074801 (2021), you have made a model for water which is quite well!
I was wondering if I can have access to that model (which is obtained from revPBE-D3 DFT)?

I have installed the AENET-LAMMPS very easily and now I just need the model to start!

Thanks for your attention in advance.

Best,

Saeed.

[Tobias Morawietz]

Dear Saeed,great to hear that the AENET-LAMMPS implementation went smoothly.The water model is already part of the LAMMPS example and the setup to run a short MD simulation with it can be found here:
https://github.com/atomisticnet/aenet-lammps/tree/master/examples/waterIn case you want to retrain the potential, the water reference dataset can be downloaded from the Materials Cloud:
https://archive.materialscloud.org/record/2020.92

Best,

Tobias

If you make use of the aenet-LAMMPS interface, please cite the following reference:

M.S. Chen, T. Morawietz, H. Mori, T.E. Markland, N. Artrith, AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate and Efficient Molecular Dynamics Simulations with Machine Learning Potentials, J. Chem. Phys. 155, 074801 (2021). doi: https://doi.org/10.1063/5.0063880Preprint (Preprint where the data is discussed) arXiv (2021) doi: https://arxiv.org/abs/2107.11311The database can be obtained from the Materials Cloud repository, DOI: https://doi.org/10.24435/materialscloud:dx-ct

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