Crystal Structure Prediction Python Packages

Python packages with the GitHub topic crystal-structure-prediction. Sorted by relevance, with stars and monthly downloads.

rapmat

TUI tool for rapid crystal structure prediction using MLIPs

3K 3 0

ion-csp

Crystal Structure Design Software Based on Molecular/Ionic Configuration

1K 1 1

artemis-materials

Fortran code for generating and predicting interfaces between two crystals.

225 11 0