Open access
Oct 2024
A method for the automatic generation of a minimal basis set of structural templates for material phase-space exploration
We present a method for efficiently predicting approximate binary convex hulls through the automatic generation of a minimal basis set of representative structural templates. The approach is based on the assumption that chemical space can be partitioned into a limited number of regions with similar bonding characterist...
Caja Annweiler, Alessandro Serafini, Simone di Cataldo et al.
· npj Computational Materials · 0 citations