cryspy-calc-convex-hull

Last updated: October 16, 2026

cryspy-calc-convex-hull Command

Recalculate the EA-vc convex hull and each structure’s hull distance using results up to a specified generation. Use this after excluding incorrect structures with cryspy-skip or changing the energy cutoffs with emin_ea and emax_ea.

Run the command in the CrySPY calculation directory, specifying a generation number.

cryspy-calc-convex-hull 10

This example uses results from generations 1 through 10 to recalculate the convex hull and hull distances at generation 10. It updates that generation’s data in pd_data.pkl and hdist_data.pkl and writes a hull-distance table. A convex hull plot is also generated for binary and ternary systems.

See Features > Skip Calculations for the detailed procedure.