How to use a pretrained model to calculated an absorption energy of a more complicated molecule

1

Hi,

I would like to calculate the energy of a more complicated molecule (of 27 atoms consisting of(Zn, S, P, O and C) being adsorbed by an iron surface.

So now my question is:

Where can I find more information on properly setting up one of the pre-trained models for this task?

As of now, the definition of the adsorbate and the iron slab seems to be going fine in ASE.

However, selecting the proper pre-trained model and figuring out how to produce feasible results seems where I am getting stuck. So any tips on which tutorials might be useful or some information on how to set this up would be very much appreciated.

2

Hi -

It sounds like the OCPCalculator is what you are looking for. I would take a look at the following tutorial to help walk you through this - Simple simulations using the OCP ASE calculator — FAIR Chemistry Documentation. The EquiformerV2 (31M) pretrained model is also one of our best places to start - Pretrained model checkpoints — FAIR Chemistry Documentation.

3

Alright I will try these, thank you for you information.

As a final question, would you say it might become a problem that the models are not trained on Zn, S and P atoms?

4

Off the top of my head I believe all those elements are included in the dataset and the models can be used without any issues for them.

5

Oke thank you for your fast response, I shall take a look at those.