Table 2 Functionalities of comparison codes specific to high-throughput analysis and structure prototyping. This tabulation is not exhaustive; many programs offer additional analyses, such as fragment/molecular comparisons, and are outside the scope of this work. ¹: optional symmetry input. ²: requires symmetry input. ³: Structure Matcher matches magnetic structures with opposite spins (SpinComparator function). ⁴: Structure Matcher compares to the AFLOW Prototype Encyclopedia partially, as it does not provide the internal degrees of freedom for the prototype.

From: AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes