Author Topic: Recommended approach to generate an interface between two amorphous materials  (Read 18146 times)

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Offline evansjc

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Hello,
Hi,

I would like to know what the recommended approach is with the most recent update to build an interface between two arbitrary amorphous materials. Is the best approach still to train an MTP that can handle both amorphous materials as well as the interface? Is it better to use a newer neural-network-based universal potential instead of training an MTP? If neural-network-based potentials are recommended, then should they be fined tuned to the specific interfaces we are considering? Also, once the specific potential has been chosen or trained, how do we go about building the interface that will be then be analyzed? Is there a builder tool that is recommended? The builder tool seems to be mostly oriented to creating interfaces between crystals.

I would appreciate any recommendations. Thank you!

Offline Anders Blom

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Correct, the Builder tools are for crystalline, well-behaved cases where the coincident lattice model makes sense.

There is not really a simple algorithm to create an interface between two random materials. At heart it's a global optimization problem, hard in itself, and any starting point (the configurations you happen to have of the left and right material, respectively) it's just a representative case, and can never be said to be universal, since each time you generate the amorphous sample you will get a new random configuration, and how you choose the surface termination is equally random.

Now, that may have been obvious to you already, but I just wanted to ensure we share the same picture.

As for the approaches you mention, I would definitely try the universal NN-based potentials for this case. They may not be perfect, and often not accurate enough for a reaction barrier or other very detailed calculations, but the time you save from not having to create a new MTP from scratch or even a fine-tuned MACE demo model from compensates for this. And, you can (and probably should) always do a final DFT relaxation - that is, the MLP-generated structure should just be seen as a starting guess for the interface configuration. And, thanks to their speed and readiness, you can try generate dozens or hundred of candidates in very short time.

Offline evansjc

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Hi Anders,

Great! I will try this. Thank you so much for your help!