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Explore running VASP DFT relaxation simulations of generated structures, e.g. through mat3ra #55

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sgbaird opened this issue Jun 1, 2022 · 1 comment

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sgbaird commented Jun 1, 2022

https://mat3ra.com/

Depending on the cost, we could do some hyperparameter optimization here.

sgbaird added the notion-of-best label

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kjappelbaum commented Jun 10, 2022

Since (it seems to me) that you train on materials project, you could also try m3gnet (or xtb if you do not want to trust ML ;))

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