🌟 [FEATURE]Integration to ASE (documentation missing)

[miroi]

Hello,

I would like to use your IP generator with ase. There is, however, missing documenation:

https://nequip.readthedocs.io/en/latest/integrations/ase.html

Also I would be glad to have some small example of neqip-ase usage...

[malrusdjav]

Hi, I also need this documentation. Yes, it would be great to have some demonstration programs to get a quicker understanding of how to work with nequip.

[cw-tan]

Thank you for your interest in our code. nequip is undergoing a major overhaul (you can look at how different develop is from main to see the magnitude of the changes) and so we apologize for the delayed response. Pretty much everything will change from what the code in main looks like in the next few months. For now, if you want to use models trained in the nequip ecosystem in ASE, a kind user has shared an example of their code here #401 (comment)

(Note that the API for the NequIPCalculator will be different in the new release)

[chirag1701]

Hello,

I would like to use your IP generator with ase. There is, however, missing documenation:

https://nequip.readthedocs.io/en/latest/integrations/ase.html

Also I would be glad to have some small example of neqip-ase usage...

https://chiragsindhwani.hashnode.dev/getting-started-with-nequip-a-comprehensive-guide-to-model-training

It will help you begin

[cw-tan]

As part of the major v0.7.0 update, we have a new API for the NequIPCalculator and corresponding docs for it. See here for a general overview, and here for the API. Of course, it's advisable to start at the user guide section of the docs to learn how to use the new infrastructure. A lot has changed.