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

sparks-baird / xtal2png

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

https://xtal2png.readthedocs.io/

MIT License

34 stars 3 forks source link

Open sgbaird opened 2 years ago

sgbaird commented 2 years ago

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

kjappelbaum commented 2 years ago

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 ;))