CrystalStructurePrediction

CrystalStructurePrediction is a Julia package for predicting crystal structures from a given set of ions and their charges. The method is based on the integer programming formulation that detailed in ¹.

Usage

The following commands will clone the repository, initialize the project, and run the SrTiO3 example. Just type the following commands in your terminal:

git clone https://github.com/Br0kenSmi1e/CrystalStructurePrediction.jl.git
cd CrystalStructurePrediction.jl
make init  # initialize the project
make run-example  # run the SrTiO3 example

If everything goes well, you should see the following crystal structure visualization:

The center is Ti, surrounded by Sr (corner) and O (face center).

References

Footnotes

1. Gusev, V.V., Adamson, D., Deligkas, A., Antypov, D., Collins, C.M., Krysta, P., Potapov, I., Darling, G.R., Dyer, M.S., Spirakis, P., Rosseinsky, M.J., 2023. Optimality guarantees for crystal structure prediction. Nature 619, 68–72. https://doi.org/10.1038/s41586-023-06071-y ↩