combinatorial-substitution

Combinatorial substitution is a technique for building a library of material candidates by systematically replacing elements at specified sites across multiple independent groups, enabling broad exploration of composition space without manual trial-and-error.

To generate perovskite ABO3 composition candidates, provide your current structure and define groups with target_indices and replacement_elements, which produces all Cartesian-product substitutions across the specified A and B sites.

Yes, you can automate high-entropy alloy screening by defining independent groups of sites with target_indices and replacement_elements, generating all possible multi-site substitutions in a single workflow.

Yes, combinatorial substitution integrates directly with downstream workflows for structural relaxation and screening, enabling rapid prototyping and evaluation of newly generated material compositions.

The maximum number of generated structures is capped by the max_structures parameter, which enforces a hard limit on the total library size during Cartesian-product generation for catalyst optimization.

Cartesian-product substitution across multiple independent groups scales multiplicatively, so you must enforce a max_structures cap to prevent generating an unmanageable number of material candidates during composition search.