CrystaLLM

A recent preprint, github repo, and web-app just dropped that makes use of a LLM trained on CIF [1]. Its pretty nifty utility and is different from the recent Microsoft paper [2] on the MatterGen approach to making stable crystal phase predictions.

I haven't tested out CrystaLLM that extensively but from what I can see its going to be a nice research tool for computational materials scientist. I mainly waiting for an API key so I can make calls and then do other things with the generated crystal structures. Here is a demo of a screen recording I took, showing the web-app:

I'm excited to see how this tool improves my computational workflows. There are two things I noticed need some improvement. The first is the inference times, it can easily take up to 45 seconds or more to generate a crystal structure. The second is more fundamental in that no physics is used to inform the structure generated, its strictly based on the CIF database used for training.

References

[1] L.M. Antunes, K.T. Butler, R. Grau-Crespo, Crystal Structure Generation with Autoregressive Large Language Modeling, (2024). arXiv.

[2] C. Zeni, et al., MatterGen: a generative model for inorganic materials design, (2023). https://www.microsoft.com/en-us/research/publication/mattergen-a-generative-model-for-inorganic-materials-design.

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